ACCESSION: MSBNK-MSSJ-MSJ02302
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-00di-0000000190-1cc4b8b9dd76ee7130f9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  97.0654 1 [C7H16-3H]- 97.102272 0.037(379.87) CCCC(C)CC True
  125.0602 1 [C7H12O2-3H]- 125.060798 0.001(4.79) OC1(OCC(C=C1)C)C True
  229.1081 57 [C11H22O5-5H]- 229.108152 0(0.23) OC1C(OC(OCC(OC)C)CC1OC)C True
  443.2221 4 [C25H34O7-3H]- 443.207542 0.015(32.85) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True
  529.2961 23 [C30H44O8-3H]- 529.280723 0.015(29.05) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True
  565.3165 46 [C34H48O7-3H]- 565.3171 0.001(1.06) 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
  575.266 30 [C31H46O10-3H]- 575.286156 0.02(35.04) 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
  619.292 5 [C33H50O11-3H]- 619.312401 0.02(32.94) O=CC1C=C(C)C(O)C2OCC(=CC=CC(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)C(=C)C)C21O True
  673.3372 5 [C36H54O12-5H]- 673.322935 0.014(21.19) O=C1OCCCCC=CC(OC2OC(C)C(OC3OC(C)C(O)C(OC)C3)C(OC)C2)C(C=CC=C4COC5C(O)C(=CC1C45O)C)C True
  749.3898 8 [C39H58O14-H]- 749.375414 0.014(19.2) O=C1OC2CC(O)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 True
  759.4108 92 [C41H60O13-H]- 759.396105 0.015(19.35) 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
  761.4483 48 [C42H66O12-H]- 761.448168 0(0.17) 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
  827.4985 7 [C47H74O12-3H]- 827.495079 0.003(4.13) 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
  835.4631 182 [C48H74O12-7H]- 835.463779 0.001(0.81) 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
  853.4737 95 [C48H72O13-3H]- 853.474388 0.001(0.81) 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
  871.4826 999 [C48H72O14-H]- 871.484911 0.002(2.65) 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$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  97.0654 0.1163 1
  125.0602 0.1014 1
  229.1081 5.6971 57
  230.112 0.3411 3
  443.2221 0.374 4
  529.2961 2.2737 23
  565.3165 4.5815 46
  566.3204 0.8455 8
  575.266 3.0157 30
  576.2696 0.6739 7
  619.292 0.4946 5
  673.3372 0.49 5
  749.3898 0.8229 8
  759.4108 9.1954 92
  760.415 3.1953 32
  761.4483 4.8332 48
  762.4516 1.702 17
  827.4985 0.7254 7
  835.4631 18.1803 182
  836.4667 6.16 62
  853.4737 9.524 95
  854.4773 3.4845 35
  871.4826 100 999
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