ACCESSION: MSBNK-MSSJ-MSJ02304
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
CH$NAME: Avermectin B1a
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C48H72O14
CH$EXACT_MASS: 872.49221
CH$SMILES: CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
CH$LINK: CAS
65195-55-3
CH$LINK: CHEMSPIDER
10286553
CH$LINK: INCHIKEY
RRZXIRBKKLTSOM-XPNPUAGNSA-N
CH$LINK: PUBCHEM
CID:6434889
AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 871.48493
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0gk9-0020050090-ed39394195b5481a15d7
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
83.0495 10 [C5H12O-5H]- 83.050237 0.001(8.88) OCC(C)CC True
85.0293 24 [C4H10O2-5H]- 85.0295 0(2.36) OCC(OC)C True
97.0655 33 [C7H16-3H]- 97.102272 0.037(378.84) CCCC(C)CC True
109.0291 154 [C6H10O2-5H]- 109.0295 0(3.67) OC1OCC(C=C1)C True
135.0451 10 [C8H14O2-7H]- 135.045154 0(0.4) OC1OC(CC)C(C=C1)C True
153.055 12 [C10H18O-H]- 153.128496 0.074(480.2) O1CC=CC(C)C1C(C)CC True
229.1075 723 [C11H22O5-5H]- 229.108152 0.001(2.85) OC1C(OC(OCC(OC)C)CC1OC)C True
271.1338 36 [C18H32O2-9H]- 271.170358 0.037(134.83) OC1CC(OC(CC=CC)C1)C=CC(C)CC(C)CC True
345.1498 25 [C17H32O7-3H]- 345.191887 0.042(121.94) OC1C(OC(OC2C(OC(OCCC)CC2OC)C)CC1OC)C True
351.1965 21 [C19H28O6-H]- 351.181322 0.015(43.22) O=C(OC(C)CCO)C1C=C(C)C(O)C2OCC(=CC=CCC)C12O True
443.2231 136 [C25H34O7-3H]- 443.207542 0.016(35.1) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True
455.2795 74 [C27H36O6-H]- 455.243914 0.036(78.16) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=C True
511.2852 35 [C30H44O7-5H]- 511.270139 0.015(29.46) O=C(OC1CC(OC2(OC(C(C=C2)C)C(C)CC)C1)C)C3C=C(C)C(O)C4OCC(=CC=CCC)C34O True
529.2965 148 [C30H44O8-3H]- 529.280723 0.016(29.81) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True
547.3074 29 [C34H50O6-7H]- 547.306491 0.001(1.66) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True
565.3168 928 [C34H48O7-3H]- 565.3171 0(0.53) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True
761.4497 102 [C42H66O12-H]- 761.448168 0.002(2.01) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OCOCC)C(OC)C3)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C)C2)OC(CC)C(C)CC True
789.4439 98 [C43H66O13-H]- 789.443041 0.001(1.09) O=C1OC2CC(OC3(OC(CCC)C(C=C3)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COCC6(O)C1)C True
827.4946 116 [C47H74O12-3H]- 827.495079 0(0.58) OC1C(=CCC2(O)C(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=CCC5OC6(OC(C(C=C6)C)C(C)CC)CCC5)C)COC12)C True
835.4645 332 [C48H74O12-7H]- 835.463779 0.001(0.86) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)CC(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=CC(C)CC(C)CC True
853.4747 557 [C48H72O13-3H]- 853.474388 0(0.37) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)CC(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True
871.4856 999 [C48H72O14-H]- 871.484911 0.001(0.79) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
83.0495 1.0198 10
84.0212 1.018 10
85.0293 2.4409 24
97.0655 3.2992 33
109.0291 15.3887 154
111.0448 1.1831 12
135.0451 0.9855 10
153.055 1.2138 12
229.1075 72.3868 723
230.1119 5.2633 53
271.1338 3.6455 36
345.1498 2.4634 25
351.1965 2.0971 21
443.2231 13.5702 136
444.2261 2.6977 27
455.2795 7.455 74
511.2852 3.5015 35
529.2965 14.8128 148
530.3004 4.2987 43
547.3074 2.9124 29
565.3168 92.9154 928
566.321 26.3257 263
761.4497 10.1653 102
789.4439 9.8168 98
827.4946 11.5993 116
828.4996 5.0423 50
835.4645 33.1886 332
836.4657 14.6641 146
853.4747 55.7859 557
854.4769 23.8283 238
871.4856 100 999
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