ACCESSION: MSBNK-MSSJ-MSJ02315
RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 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$FOCUSED_ION: PRECURSOR_M/Z 857.46928
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0000000090-c6b98686f8ff59578023
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
229.1071 5 [C11H22O5-5H]- 229.108152 0.001(4.59) OC1C(OC(OCC(OC)C)CC1OC)C True
745.3943 19 [C39H58O14-5H]- 745.344114 0.05(67.33) 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
747.4299 18 [C39H58O14-3H]- 747.359764 0.07(93.84) 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
821.4473 25 [C47H72O12-7H]- 821.448154 0.001(1.04) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)C(OCCC(OC)C(OC4OC(C)C(O)C(OC)C4)CC)C(C=CC=C5COC6CC(=CC1C56O)C)C True
857.4685 999 [C47H70O14-H]- 857.469286 0.001(0.92) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)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$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
229.1071 0.5301 5
745.3943 1.9247 19
747.4299 1.7657 18
821.4473 2.5419 25
857.4685 100 999
//
