ACCESSION: MSBNK-MSSJ-MSJ02303
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00di-0010030090-a02ff4ca09e3dbf9d406
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  97.0652 6 [C7H16-3H]- 97.102272 0.037(381.93) CCCC(C)CC True
  109.0295 11 [C6H10O2-5H]- 109.0295 0(0) OC1OCC(C=C1)C True
  229.1081 203 [C11H22O5-5H]- 229.108152 0(0.23) OC1C(OC(OCC(OC)C)CC1OC)C True
  443.2235 35 [C25H34O7-3H]- 443.207542 0.016(36) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True
  529.2963 104 [C30H44O8-3H]- 529.280723 0.016(29.43) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True
  565.3172 383 [C34H48O7-3H]- 565.3171 0(0.18) 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
  575.2657 46 [C31H46O10-3H]- 575.286156 0.02(35.56) O=C1OC(C)CC(O)CC=C(C)C(OC2OC(C)C(O)C(OC)C2)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C True
  759.4132 72 [C41H60O13-H]- 759.396105 0.017(22.51) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=C True
  761.4493 68 [C42H66O12-H]- 761.448168 0.001(1.49) 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
  827.4949 44 [C47H74O12-3H]- 827.495079 0(0.22) 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
  835.4648 270 [C48H74O12-7H]- 835.463779 0.001(1.22) 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
  853.4756 296 [C48H72O13-3H]- 853.474388 0.001(1.42) 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
  871.4852 999 [C48H72O14-H]- 871.484911 0(0.33) 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$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  97.0652 0.625 6
  109.0295 1.0532 11
  229.1081 20.2857 203
  230.1116 1.3947 14
  443.2235 3.4684 35
  529.2963 10.4165 104
  530.2995 2.4425 24
  565.3172 38.3382 383
  566.3218 8.2246 82
  575.2657 4.5851 46
  759.4132 7.1584 72
  761.4493 6.7577 68
  827.4949 4.3771 44
  835.4648 26.9832 270
  836.4679 10.5488 105
  853.4756 29.6268 296
  854.4785 10.2939 103
  871.4852 100 999
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