ACCESSION: MSBNK-MSSJ-MSJ02305
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-004r-2490140370-b0b9b13e2e5d47c36277
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  81.0344 21 [C5H12O-7H]- 81.034587 0(2.31) OC(CC)CC True
  83.0504 30 [C5H12O-5H]- 83.050237 0(1.96) OCC(C)CC True
  84.0215 49 [C4H10O2-6H]- 84.021675 0(2.09) OCC(OC)C False
  85.0294 108 [C4H10O2-5H]- 85.0295 0(1.18) OCC(OC)C True
  97.029 15 [C7H16-3H]- 97.102272 0.073(755.15) CCCC(C)CC True
  97.0657 86 [C7H16-3H]- 97.102272 0.037(376.77) CCCC(C)CC True
  109.0294 364 [C6H10O2-5H]- 109.0295 0(0.92) OC1OCC(C=C1)C True
  123.0449 25 [C7H12O2-5H]- 123.045148 0(2.02) OC1(OCC(C=C1)C)C True
  125.0606 14 [C7H12O2-3H]- 125.060798 0(1.59) OC1(OCC(C=C1)C)C True
  127.0399 15 [C7H12O2-H]- 127.076449 0.037(287.69) OC1(OCC(C=C1)C)C True
  135.0453 42 [C8H14O2-7H]- 135.045154 0(1.08) OC1OC(CC)C(C=C1)C True
  137.0612 16 [C9H18O-5H]- 137.097196 0.036(262.63) OC(C(C=C)C)C(C)CC True
  153.0557 39 [C10H18O-H]- 153.128496 0.073(475.62) O1CC=CC(C)C1C(C)CC True
  229.108 999 [C11H22O5-5H]- 229.108152 0(0.66) OC1C(OC(OCC(OC)C)CC1OC)C True
  243.1389 32 [C12H24O5-5H]- 243.123792 0.015(62.14) OC1C(OC(OC(COC)CC)CC1OC)C True
  255.1243 23 [C14H24O4-H]- 255.160173 0.036(140.61) O=COC1CC(OC(OCC(C)CC)(C=C)C1)C True
  271.1338 76 [C18H32O2-9H]- 271.170358 0.037(134.83) OC1CC(OC(CC=CC)C1)C=CC(C)CC(C)CC True
  345.1498 32 [C17H32O7-3H]- 345.191887 0.042(121.94) OC1C(OC(OC2C(OC(OCCC)CC2OC)C)CC1OC)C True
  351.1961 32 [C19H28O6-H]- 351.181322 0.015(42.08) O=C(OC(C)CCO)C1C=C(C)C(O)C2OCC(=CC=CCC)C12O True
  399.2341 34 [C21H38O7-3H]- 399.238823 0.005(11.83) OC1C(OC(OC2C(OC(OC(C(=CC)C)CC)CC2OC)C)CC1OC)C True
  431.2443 51 [C24H32O7-H]- 431.207537 0.037(85.25) O=C(OC1CC(OC2(OCC(C=C2)C)C1)C)C3C=C(C)C(O)C4OCC(=CC=C)C43O True
  443.2238 96 [C25H34O7-3H]- 443.207542 0.016(36.68) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True
  455.2806 86 [C27H36O6-H]- 455.243914 0.037(80.58) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=C True
  529.2961 65 [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
  565.3173 363 [C34H48O7-3H]- 565.3171 0(0.35) 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
  789.4433 355 [C43H66O13-H]- 789.443041 0(0.33) 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
  835.464 148 [C48H74O12-7H]- 835.463779 0(0.26) 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
  853.4749 303 [C48H72O13-3H]- 853.474388 0.001(0.6) 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
  871.4838 366 [C48H72O14-H]- 871.484911 0.001(1.27) 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$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  81.0344 2.0599 21
  83.0504 2.9786 30
  84.0215 4.9498 49
  85.0294 10.8105 108
  97.029 1.5192 15
  97.0657 8.5691 86
  109.0294 36.478 364
  110.0336 2.0825 21
  111.045 2.6206 26
  123.0449 2.485 25
  125.0606 1.4045 14
  127.0399 1.4792 15
  135.0453 4.2304 42
  137.0612 1.6147 16
  153.0557 3.9453 39
  229.108 100 999
  230.1113 9.022 90
  243.1389 3.1967 32
  255.1243 2.2865 23
  271.1338 7.6048 76
  345.1498 3.1758 32
  351.1961 3.2505 32
  399.2341 3.4406 34
  431.2443 5.1383 51
  443.2238 9.6219 96
  444.2257 2.9775 30
  455.2806 8.6237 86
  529.2961 6.4809 65
  565.3173 36.3463 363
  566.3212 11.5327 115
  789.4433 35.5234 355
  790.4484 14.8059 148
  835.464 14.7808 148
  836.4686 8.0143 80
  853.4749 30.3486 303
  854.4796 18.546 185
  871.4838 36.6821 366
//