ACCESSION: MSBNK-MSSJ-MSJ02296
RECORD_TITLE: Avermectin B1a; 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$NAME: Avermectin B1a
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min
AC$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 890.52603
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0a4i-0209010000-a3b182ade8dbc90baf37
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
95.05 19 [C6H10O-3H]+ 95.049142 0.001(9.02) O1CC=CC(C)C1 True
97.0658 17 [C7H16-3H]+ 97.101175 0.035(364.44) CCCC(C)CC True
113.0602 36 [C7H16O-3H]+ 113.096094 0.036(317.47) OC(CC)C(C)CC True
145.0866 134 [C7H14O3-H]+ 145.085926 0.001(4.65) OC1C(OCCC1OC)C True
169.1225 24 [C10H18O2-H]+ 169.122303 0(1.17) OC1OC(C(C=C1)C)C(C)CC True
193.1596 89 [C12H20O2-3H]+ 193.122308 0.037(193.06) O1CCCCC12OC(CC)C(C=C2)C True
199.1129 29 [C11H18O3+H]+ 199.132872 0.02(100.3) OC1CC(OC2(OCC(C=C2)C)C1)C True
257.1393 34 [C14H24O4+H]+ 257.174726 0.035(137.77) O=COC1CC(OC(OCC(C)CC)(C=C)C1)C True
305.2104 999 [C14H26O7-H]+ 305.159473 0.051(166.86) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True
375.1822 42 [C19H34O7+H]+ 375.237745 0.056(148.05) OC1C(OC(OC2C(OC(OCC(=CC)C)CC2OC)C)CC1OC)C True
549.3221 83 [C34H50O6-5H]+ 549.321044 0.001(1.92) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True
565.3158 53 [C34H50O7-5H]+ 565.315978 0(0.32) O=C1OC2CC(OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=CC(C)CC(C)CC True
567.3312 144 [C34H48O7-H]+ 567.331653 0(0.8) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
95.05 1.8959 19
97.0658 1.7101 17
113.0602 3.622 36
145.0866 13.3769 134
169.1225 2.3738 24
193.1596 8.9184 89
199.1129 2.8887 29
257.1393 3.4502 34
305.2104 100 999
307.2272 29.8729 298
375.1822 4.2147 42
549.3221 8.3126 83
565.3158 5.338 53
567.3312 14.4586 144
//
