ACCESSION: MSBNK-MSSJ-MSJ02313
RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+NH4]+; CE 60 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 60 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$SPLASH: splash10-052e-3920000000-4f850ea9be31953f3d67
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
69.0345 277 [C4H8O-3H]+ 69.033494 0.001(14.57) OCC(=C)C True
95.0498 469 [C6H12O-5H]+ 95.04914 0.001(6.94) OC(C(=C)C)CC True
95.0853 149 [C7H14-3H]+ 95.085527 0(2.39) C(=C(C)CCC)C True
97.0657 266 [C6H14O-5H]+ 97.064788 0.001(9.4) O(C)C(C)CCC True
109.1009 442 [C8H16-3H]+ 109.101175 0(2.52) C=CC(C)CC(C)C True
113.06 823 [C6H12O2-3H]+ 113.059709 0(2.57) OC1CCCOC1C True
137.0969 411 [C9H16O-3H]+ 137.096094 0.001(5.88) O1CC=CC(C)C1C(C)C True
145.086 999 [C7H14O3-H]+ 145.085926 0(0.51) OC1C(OCCC1OC)C True
155.1074 471 [C9H16O2-H]+ 155.106662 0.001(4.76) OC1OC(C(C=C1)C)C(C)C True
179.1445 317 [C8H18O4+H]+ 179.12779 0.017(93.27) OCC(OC(OCCOC)C)C True
291.1965 950 [C14H26O6+H]+ 291.18022 0.016(55.91) OC1C(OC(OC2C(OCCC2OC)C)CC1OC)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
69.0345 27.7768 277
95.0498 46.9886 469
95.0853 14.9413 149
97.0657 26.624 266
109.1009 44.2309 442
113.06 82.351 823
137.0969 41.1009 411
145.086 100 999
155.1074 47.1871 471
179.1445 31.6947 317
291.1965 95.0808 950
//
