ACCESSION: MSBNK-MSSJ-MSJ02312
RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; 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$NAME: Avermectin B1b
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₄₇H₇₀O₁₄
CH$EXACT_MASS: 858.47656
CH$SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
CH$IUPAC: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
CH$LINK: CAS 65195-56-4
CH$LINK: CHEMSPIDER 16735635
CH$LINK: INCHIKEY ZFUKERYTFURFGA-PVVXTEPVSA-N
CH$LINK: PUBCHEM CID:6858005

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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 16.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 876.51038
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0007-1960000000-4f119a904d12de68449e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  69.0346 67 [C4H8O-3H]+ 69.033494 0.001(16.02) OCC(=C)C True
  95.0501 153 [C6H12O-5H]+ 95.04914 0.001(10.1) OC(C(=C)C)CC True
  97.0658 74 [C6H14O-5H]+ 97.064788 0.001(10.43) O(C)C(C)CCC True
  109.1014 121 [C8H16-3H]+ 109.101175 0(2.07) C=CC(C)CC(C)C True
  113.0602 335 [C6H12O2-3H]+ 113.059709 0(4.34) OC1CCCOC1C True
  137.0968 104 [C9H16O-3H]+ 137.096094 0.001(5.15) O1CC=CC(C)C1C(C)C True
  145.0865 439 [C7H14O3-H]+ 145.085926 0.001(3.96) OC1C(OCCC1OC)C True
  155.1071 218 [C9H16O2-H]+ 155.106662 0(2.82) OC1OC(C(C=C1)C)C(C)C True
  179.1441 194 [C8H18O4+H]+ 179.12779 0.016(91.04) OCC(OC(OCCOC)C)C True
  291.1966 999 [C14H26O6+H]+ 291.18022 0.016(56.25) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0346 6.7432 67
  95.0501 15.3487 153
  97.0658 7.3773 74
  109.1014 12.0963 121
  113.0602 33.5785 335
  137.0968 10.3739 104
  145.0865 43.9486 439
  155.1071 21.8371 218
  179.1441 19.4219 194
  291.1966 100 999
//