#In-silico MS/MS By CFM-ID Version 4.0.0 #POSITIVE ESI IONIZATION [M+H]+ energy0 145.0284058 3.001946112 61 (3.0019) 165.0546206 4.997439801 21 96 22 2 (4.7509 0.12497 0.11528 0.0062904) 167.0702706 3.398595848 6 8 18 (3.2539 0.13962 0.0050727) 177.0546206 26.261504 59 69 127 71 64 72 65 25 26 (24.384 1.0591 0.3332 0.20643 0.11638 0.081098 0.079075 0.0022755 0.00010062) 191.0702706 5.083772446 45 75 49 55 (4.1531 0.49801 0.42977 0.0029248) 209.0808353 39.80031544 0 118 77 131 (38.313 1.3277 0.14328 0.016345) energy1 123.0440559 1.66508001 39 124 116 (0.933 0.69824 0.03384) 135.0440559 4.699195448 7 100 15 (3.0688 1.6221 0.0083249) 137.0597059 3.208192683 101 97 16 (3.0944 0.086757 0.027027) 145.0284058 2.357034613 61 (2.357) 147.0440559 1.965827147 62 28 (1.4033 0.56254) 149.0597059 2.942208142 32 68 63 (2.4439 0.35337 0.1449) 159.0440559 5.461403375 46 52 (5.3675 0.09386) 165.0546206 5.389595199 21 96 22 2 (4.094 0.81963 0.31112 0.16488) 167.0702706 4.96757333 6 8 18 (4.4887 0.42805 0.050801) 177.0546206 5.137473804 59 127 69 71 25 65 72 64 26 (4.0119 0.30039 0.29183 0.17823 0.11383 0.10971 0.076663 0.051091 0.003873) 181.0859207 3.422732249 129 31 33 74 (1.6857 1.6138 0.086853 0.036403) 191.0702706 10.15397355 45 49 75 55 (8.6871 1.2151 0.1278 0.12392) 209.0808353 28.91936061 0 118 77 131 (24.346 3.7313 0.74944 0.09215) energy2 39.02292652 1.160691288 44 (1.1607) 51.02292652 3.107924333 79 (3.1079) 55.01784114 1.878472496 85 42 (1.5825 0.29596) 57.0334912 1.295676975 86 43 (1.1841 0.1116) 59.04914126 2.507031087 87 (2.507) 63.02292652 2.470210243 81 (2.4702) 65.03857658 6.812996804 34 (6.813) 79.01784114 12.67470635 82 12 (11.2 1.4751) 81.0334912 4.245688992 78 11 (2.7645 1.4812) 83.04914126 1.097086963 10 113 (1.0184 0.078723) 91.01784114 4.123703734 126 (4.1237) 93.0334912 2.632628349 95 (2.6326) 95.04914126 1.478551949 98 13 (0.9224 0.55615) 105.0334912 6.147461675 66 107 (4.5378 1.6096) 107.0491413 2.245984054 67 109 57 (1.0538 1.0034 0.18884) 119.0491413 1.365880356 50 (1.3659) 121.0284058 3.729765323 125 111 (3.5099 0.21982) 121.0647913 2.115945379 51 (2.1159) 123.0440559 1.703280482 124 116 39 (1.1715 0.51091 0.020828) 125.0597059 5.088440485 123 60 (5.0779 0.010544) 133.0284058 1.760639136 99 70 (1.6773 0.083329) 135.0440559 2.425019609 100 7 15 (2.0639 0.1898 0.17128) 137.0597059 2.048169357 101 16 97 (1.9432 0.055395 0.049586) 151.0389705 1.006749934 121 (1.0067) 153.0546206 1.053847991 120 41 (0.73072 0.32312) 165.0546206 1.589799968 2 22 21 96 (1.0515 0.21793 0.21088 0.10952) 207.0651853 2.842921223 130 144 (2.324 0.5189) 0 209.0808353 COc1cc(C=CC=[OH+])cc(OC)c1O 1 193.0495352 COC1=CC(C#CC=[OH+])=CC(O)=C1O 2 165.0546206 C#CC1=CC(=O)C([OH2+])C(OC)=C1 3 175.0389705 C=[O+]C1=CC(C#CC)=CC(=O)C1=O 4 193.0495352 C=C(C#CC=[OH+])C=C(OC)C(O)=C=O Intermediate Fragment 5 193.0495352 C=[O+]C=C(O)C(O)=C=C(C)C#CC=O Intermediate Fragment 6 167.0702706 C=C1C=C(OC)C(=[OH+])C(OC)=C1 7 135.0440559 C=[O+]C1=CC(=C)C=CC1=O 8 167.0702706 C=[O+]C=CC(=C)C=C(C=O)OC Intermediate Fragment 9 111.0440559 C#CC=C(C=[OH+])OC 10 83.04914126 C#CC=C[OH+]C 11 81.0334912 C#CC#C[OH+]C 12 79.01784114 C#CC#C[O+]=C 13 95.04914126 C=[O+]C#CC(=C)C 14 97.06479133 C=C(C)C#C[OH+]C 15 135.0440559 C=[O+]C#CC(=C)C#COC 16 137.0597059 C=C(C#COC)C#C[OH+]C 17 139.075356 C=C(C#C[OH+]C)C=COC 18 167.0702706 C#CC=C(OC)C(=[OH+])C(=C)OC Intermediate Fragment 19 87.04405588 C=C(C=[OH+])OC 20 85.02840582 C=[O+]C(=C)C=O 21 165.0546206 C=[O+]C1=CC(=C)C=C(OC)C1=O 22 165.0546206 C#CC=C([O+]=C)C(=O)C(=C)OC Intermediate Fragment 23 45.0334912 C=C[OH2+] 24 43.01784114 C#C[OH2+] 25 177.0546206 C#CC1=CC([O+]=C)=C(O)C(OC)=C1 26 177.0546206 C#CC(=C=C[O+]=C)C=C(C=O)OC Intermediate Fragment 27 179.0702706 C#CC1=CC(OC)=C([OH2+])C(OC)=C1 28 147.0440559 C#CC1=CC=C(O)C([O+]=C)=C1 29 179.0702706 C#CC(=C)C=C(OC)C(O)=C[O+]=C Intermediate Fragment 30 179.0702706 C#CC(=C=COC)C=C(C=[OH+])OC Intermediate Fragment 31 181.0859207 C#CC1=CC(OC)C([OH2+])C(OC)=C1 32 149.0597059 C#CC1=CC=C([OH2+])C(OC)=C1 33 181.0859207 C#CC(=C)C=C(OC)C([OH2+])=COC Intermediate Fragment 34 65.03857658 [C+]#CC(=C)C 35 111.0804414 C#CC(=C)CC[OH+]C 36 157.0859207 COC1=CC=CC(OC)C1[OH2+] 37 155.0702706 COC1=CC=CC(OC)=C1[OH2+] 38 139.0389705 C=[O+]C1=CC=CC(O)=C1O 39 123.0440559 C=[O+]C1=CC=CC=C1O 40 155.0702706 C=C=C=C(OC)C([OH2+])=COC Intermediate Fragment 41 153.0546206 C=[O+]C1=C(O)C(OC)=CC=C1 42 55.01784114 C#CC=[OH+] 43 57.0334912 C#CC[OH2+] 44 39.02292652 [C+]#CC 45 191.0702706 C=[O+]C1=C(O)C(OC)=CC(C#CC)=C1 46 159.0440559 C=C=C=C1C=CC(=O)C([O+]=C)=C1 47 161.0597059 C=C=C=C1C=CC(=[OH+])C(OC)=C1 48 163.075356 C=C=C=C1C=CC([OH2+])C(OC)=C1 49 191.0702706 C=[O+]C=C=C(C#CC)C=C(C=O)OC Intermediate Fragment 50 119.0491413 C=[O+]C#CC(=C)C#CC 51 121.0647913 C=C(C#CC)C#C[OH+]C 52 159.0440559 C=C=C=C(C#COC)C#C[O+]=C 53 161.0597059 C=C=C=C(C#COC)C#C[OH+]C 54 163.075356 C=C=C=C(C#C[OH+]C)C=COC 55 191.0702706 C=[O+]C(=C=CC#CC)C(=O)C(=C)OC Intermediate Fragment 56 103.0178411 C#CC#CC#C[O+]=C 57 107.0491413 C#CC#CC=C[OH+]C 58 189.0546206 C=C=C=C1C=C(OC)C(=O)C([O+]=C)=C1 59 177.0546206 COC1=CC(C#CC=[OH+])=CC=C1O 60 125.0597059 COC1=CC=CC=C1[OH2+] 61 145.0284058 [O+]#CC#CC1=CC=C(O)C=C1 62 147.0440559 OC1=CC=C(C#CC=[OH+])C=C1 63 149.0597059 OC1C=CC(C#CC=[OH+])=CC1 64 177.0546206 C=[O+]C(=CC(=C)C#CC=O)C(=C)O Intermediate Fragment 65 177.0546206 C=C=C(C#CC=[OH+])C=C(C=O)OC Intermediate Fragment 66 105.0334912 C#CC(=C)C#CC=[OH+] 67 107.0491413 C#CC(C)C#CC=[OH+] 68 149.0597059 C=C=C(C#CC=[OH+])C=COC 69 177.0546206 COC=CC(=C=C=CO)C#CC=[OH+] Intermediate Fragment 70 133.0284058 CC(=C=C=C=O)C#CC=[OH+] 71 177.0546206 C=[O+]CC(O)=C=C=C(C)C#CC=O Intermediate Fragment 72 177.0546206 C=C(OC)C(O)=C=C=CC#CC=[OH+] Intermediate Fragment 73 179.0702706 COC1=CC(C#CC=[OH+])=CCC1O 74 181.0859207 COC1C=C(C#CC=[OH+])CCC1O 75 191.0702706 COC1=CC(C#CC=[OH+])=CC(OC)=C1 76 163.075356 C#CC1=CC([OH+]C)=CC(OC)=C1 77 209.0808353 C=C(C#CC=[OH+])C=C(OC)C(O)=COC Intermediate Fragment 78 81.0334912 C=CC#CC=[OH+] 79 51.02292652 C#CC#[CH2+] 80 53.03857658 C=CC#[CH2+] 81 63.02292652 C#CC#C[CH2+] 82 79.01784114 C#CC#CC=[OH+] 83 77.00219107 C#CC#CC#[O+] 84 129.0546206 C=[O+]C=C(O)C(=C)OC 85 55.01784114 C#C[O+]=C 86 57.0334912 C#C[OH+]C 87 59.04914126 C=C[OH+]C 88 131.0702706 C=C(OC)C([OH2+])=COC 89 115.0389705 C=[O+]C=C(O)C(=C)O 90 47.04914126 C[OH+]C 91 99.04405588 C=[O+]C(=C)C(=C)O 92 133.0859207 C=C(OC)C([OH2+])COC 93 117.0546206 C=[O+]C=C(O)COC 94 99.04405588 C=[O+]C#CCOC 95 93.0334912 C=C(C)C#CC#[O+] 96 165.0546206 C=C(C#CC=[OH+])C=C(C=O)OC 97 137.0597059 C#CC(=C)C=C(C=[OH+])OC 98 95.04914126 C=C(C)C#CC=[OH+] 99 133.0284058 C=[O+]C#CC(=C)C#CC=O 100 135.0440559 C=C(C#CC=[OH+])C#COC 101 137.0597059 C=C(C#CC=[OH+])C=COC 102 163.0389705 C=[O+]C(C=O)=CC(=C)C#CC=O 103 45.0334912 C=[O+]C 104 77.05970595 COCC[OH2+] 105 75.04405588 COC=C[OH2+] 106 73.02840582 COC#C[OH2+] 107 105.0334912 C#CC(=C)C#C[O+]=C 108 103.0178411 C#CC(=C)C#CC#[O+] 109 107.0491413 C#CC(=C)C#C[OH+]C 110 119.0127558 C=[O+]C=C=C=C=C=C=O 111 121.0284058 C=C(C#CO)C#CC=[OH+] 112 109.0647913 C#CC(=C)C=C[OH+]C 113 83.04914126 CCC#CC=[OH+] 114 109.0647913 C=C(C#CC=[OH+])CC 115 139.075356 C=C(C#CC=[OH+])CCOC 116 123.0440559 C=C(C#CC=[OH+])C=CO 117 111.0804414 CCC(C)C#CC=[OH+] 118 209.0808353 COC=C=C(C#CC=[OH+])C=C(CO)OC Intermediate Fragment 119 155.0702706 COC(C=CC#CC=[OH+])CO 120 153.0546206 COC(C#CC#CC=[OH+])CO 121 151.0389705 COC(C#CC#CC=[OH+])=CO 122 149.0233204 COC(=C=O)C#CC#CC=[OH+] 123 125.0597059 COCCC=C=C=C=[OH+] 124 123.0440559 COCC=C=C=C=C=[OH+] 125 121.0284058 COC=C=C=C=C=C=[OH+] 126 91.01784114 C=C=C=C=C=C=[OH+] 127 177.0546206 COC#CC(=C=COC)C#CC=[OH+] 128 179.0702706 COC=C=C(C#CC=[OH+])C=COC 129 181.0859207 COC=C=C(C#CC=[OH+])CCOC 130 207.0651853 COC=C=C(C#CC=[OH+])C=C(C=O)OC 131 209.0808353 C=C(OC)C(O)C(=C=CC#CC=[OH+])OC Intermediate Fragment 132 69.0334912 C=C=C=C[OH2+] 133 65.00219107 [CH+]=C=C=C=O 134 141.0546206 C=[O+]C(=C)C(=O)C(=C)OC 135 143.0702706 C=C(OC)C(=[OH+])C(=C)OC 136 193.0495352 C=[O+]C(C#CC#CC=O)=C(O)COC 137 91.07535601 COC(C)C[OH2+] 138 89.05970595 C=C(C[OH2+])OC 139 73.02840582 C=C(O)C=[OH+] 140 61.06479133 CC[OH+]C 141 71.04914126 C=[O+]C(=C)C 142 71.01275576 C=C(O)C#[O+] 143 53.00219107 C#CC#[O+] 144 207.0651853 C=C(OC)C(O)=C(C#CC#CC=[OH+])OC