ACCESSION: MSBNK-MSSJ-MSJ02310
RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; 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$NAME: Avermectin B1b
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.0 min
AC$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$SPLASH: splash10-0006-0290010000-46b166985e57347e727c
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  113.0598 48 [C6H12O2-3H]+ 113.059709 0(0.81) OC1CCCOC1C True
  145.0864 194 [C7H14O3-H]+ 145.085926 0(3.27) OC1C(OCCC1OC)C True
  179.1439 100 [C8H18O4+H]+ 179.12779 0.016(89.93) OCC(OC(OCCOC)C)C True
  245.1184 35 [C12H24O5-3H]+ 245.138345 0.02(81.37) OC1C(OC(OC(COC)CC)CC1OC)C True
  291.1954 999 [C14H26O6+H]+ 291.18022 0.015(52.13) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True
  553.3145 165 [C33H46O7-H]+ 553.315967 0.001(2.65) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  113.0598 4.755 48
  145.0864 19.3953 194
  179.1439 9.99 100
  245.1184 3.5259 35
  291.1954 100 999
  293.2116 25.231 252
  553.3145 16.4976 165
//