ACCESSION: MSBNK-MSSJ-MSJ02299
RECORD_TITLE: Avermectin B1a; 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$NAME: Avermectin B1a
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min
AC$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: splash10-06r2-2902000000-e4219b510846c1b8f784
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
43.0186 33 [C2H6O-3H]+ 43.017843 0.001(17.61) O(C)C True
69.0341 202 [C4H8O-3H]+ 69.033494 0.001(8.77) OCC(=C)C True
81.0707 80 [C6H14-5H]+ 81.069877 0.001(10.16) CCCCCC True
85.0291 92 [C5H12O-3H]+ 85.06479 0.036(419.74) OCC(C)CC True
87.0449 47 [C4H10O2-3H]+ 87.044053 0.001(9.73) OCC(OC)C True
93.0707 85 [C7H14-5H]+ 93.069877 0.001(8.85) C=CC(C)CCC True
95.0497 513 [C6H10O-3H]+ 95.049142 0.001(5.87) O1CC=CC(C)C1 True
97.0654 185 [C7H16-3H]+ 97.101175 0.036(368.56) CCCC(C)CC True
109.0652 94 [C7H14O-5H]+ 109.064788 0(3.78) OC(CC)C(C=C)C True
109.1021 347 [C8H16-3H]+ 109.101175 0.001(8.48) C=CC(C)CCCC True
113.0601 983 [C7H16O-3H]+ 113.096094 0.036(318.36) OC(CC)C(C)CC True
119.0861 62 [C5H12O3-H]+ 119.07027 0.016(132.93) OC(C)C(O)COC True
121.1021 129 [C5H12O3+H]+ 121.08592 0.016(133.6) OC(C)C(O)COC True
123.117 503 [C9H18-3H]+ 123.11683 0(1.38) C=CC(C)CC(C)CC True
127.0766 122 [C9H18+H]+ 127.14813 0.072(562.89) C=CC(C)CC(C)CC True
135.0802 83 [C6H14O3+H]+ 135.101576 0.021(158.24) OC(C)C(O)C(OC)C True
137.0969 69 [C9H16O-3H]+ 137.096094 0.001(5.88) O1CC=CC(C)C1CCC True
145.0864 883 [C7H14O3-H]+ 145.085926 0(3.27) OC1C(OCCC1OC)C True
151.1122 258 [C10H18O-3H]+ 151.111749 0(2.98) O1CC=CC(C)C1C(C)CC True
163.0762 74 [C7H14O4+H]+ 163.096479 0.02(124.36) OC1OC(C)C(O)C(OC)C1 True
169.123 312 [C10H18O2-H]+ 169.122303 0.001(4.12) OC1OC(C(C=C1)C)C(C)CC True
193.1596 203 [C12H20O2-3H]+ 193.122308 0.037(193.06) O1CCCCC12OC(CC)C(C=C2)C True
199.1124 104 [C10H14O4+H]+ 199.096479 0.016(79.96) O=CC1C=C(C)C(O)C2OCCC12O True
245.1183 191 [C12H24O5-3H]+ 245.138345 0.02(81.78) OC1C(OC(OC(COC)CC)CC1OC)C True
305.2115 999 [C14H26O7-H]+ 305.159473 0.052(170.46) OC1OC(C)C(OC2OC(C)C(O)C(OC)C2)C(OC)C1 True
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
43.0186 3.2971 33
69.0341 20.2672 202
81.0707 8.0079 80
85.0291 9.2059 92
87.0449 4.6572 47
93.0707 8.5462 85
95.0497 51.3329 513
97.0654 18.4736 185
109.0652 9.4533 94
109.1021 34.7317 347
113.0601 98.3759 983
119.0861 6.1762 62
121.1021 12.9593 129
123.117 50.3404 503
127.0766 12.245 122
135.0802 8.2939 83
137.0969 6.8737 69
145.0864 88.3442 883
151.1122 25.824 258
163.0762 7.3622 74
169.123 31.2148 312
193.1596 20.3634 203
199.1124 10.4168 104
245.1183 19.1418 191
305.2115 100 999
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