ACCESSION: MSBNK-MSSJ-MSJ02305
RECORD_TITLE: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 50 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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 871.48493
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004r-2490140370-b0b9b13e2e5d47c36277
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
81.0344 21 [C5H12O-7H]- 81.034587 0(2.31) OC(CC)CC True
83.0504 30 [C5H12O-5H]- 83.050237 0(1.96) OCC(C)CC True
84.0215 49 [C4H10O2-6H]- 84.021675 0(2.09) OCC(OC)C False
85.0294 108 [C4H10O2-5H]- 85.0295 0(1.18) OCC(OC)C True
97.029 15 [C7H16-3H]- 97.102272 0.073(755.15) CCCC(C)CC True
97.0657 86 [C7H16-3H]- 97.102272 0.037(376.77) CCCC(C)CC True
109.0294 364 [C6H10O2-5H]- 109.0295 0(0.92) OC1OCC(C=C1)C True
123.0449 25 [C7H12O2-5H]- 123.045148 0(2.02) OC1(OCC(C=C1)C)C True
125.0606 14 [C7H12O2-3H]- 125.060798 0(1.59) OC1(OCC(C=C1)C)C True
127.0399 15 [C7H12O2-H]- 127.076449 0.037(287.69) OC1(OCC(C=C1)C)C True
135.0453 42 [C8H14O2-7H]- 135.045154 0(1.08) OC1OC(CC)C(C=C1)C True
137.0612 16 [C9H18O-5H]- 137.097196 0.036(262.63) OC(C(C=C)C)C(C)CC True
153.0557 39 [C10H18O-H]- 153.128496 0.073(475.62) O1CC=CC(C)C1C(C)CC True
229.108 999 [C11H22O5-5H]- 229.108152 0(0.66) OC1C(OC(OCC(OC)C)CC1OC)C True
243.1389 32 [C12H24O5-5H]- 243.123792 0.015(62.14) OC1C(OC(OC(COC)CC)CC1OC)C True
255.1243 23 [C14H24O4-H]- 255.160173 0.036(140.61) O=COC1CC(OC(OCC(C)CC)(C=C)C1)C True
271.1338 76 [C18H32O2-9H]- 271.170358 0.037(134.83) OC1CC(OC(CC=CC)C1)C=CC(C)CC(C)CC True
345.1498 32 [C17H32O7-3H]- 345.191887 0.042(121.94) OC1C(OC(OC2C(OC(OCCC)CC2OC)C)CC1OC)C True
351.1961 32 [C19H28O6-H]- 351.181322 0.015(42.08) O=C(OC(C)CCO)C1C=C(C)C(O)C2OCC(=CC=CCC)C12O True
399.2341 34 [C21H38O7-3H]- 399.238823 0.005(11.83) OC1C(OC(OC2C(OC(OC(C(=CC)C)CC)CC2OC)C)CC1OC)C True
431.2443 51 [C24H32O7-H]- 431.207537 0.037(85.25) O=C(OC1CC(OC2(OCC(C=C2)C)C1)C)C3C=C(C)C(O)C4OCC(=CC=C)C43O True
443.2238 96 [C25H34O7-3H]- 443.207542 0.016(36.68) O=C(OC1CCOC2(OC(CC)C(C=C2)C)C1)C3C=C(C)C(O)C4OCC(=CC=C)C43O True
455.2806 86 [C27H36O6-H]- 455.243914 0.037(80.58) O=C1OC2CC(OC(CC=C(C)CC(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2)C=C True
529.2961 65 [C30H44O8-3H]- 529.280723 0.015(29.05) O=C1OC2CC(OCC(C)CC)OC(CC=C(C)C(O)C(C=CC=C3COC4C(O)C(=CC1C34O)C)C)C2 True
565.3173 363 [C34H48O7-3H]- 565.3171 0(0.35) 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
789.4433 355 [C43H66O13-H]- 789.443041 0(0.33) O=C1OC2CC(OC3(OC(CCC)C(C=C3)C)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COCC6(O)C1)C True
835.464 148 [C48H74O12-7H]- 835.463779 0(0.26) O=C1OC2CC(OC(CC=C(C)C(OC3OC(C)C(OC4OC(C)CC(OC)C4)C(OC)C3)C(C=CC=C5COC6C(O)C(=CC1C56O)C)C)C2)C=CC(C)CC(C)CC True
853.4749 303 [C48H72O13-3H]- 853.474388 0.001(0.6) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)CC(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C True
871.4838 366 [C48H72O14-H]- 871.484911 0.001(1.27) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)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: 37
PK$PEAK: m/z int. rel.int.
81.0344 2.0599 21
83.0504 2.9786 30
84.0215 4.9498 49
85.0294 10.8105 108
97.029 1.5192 15
97.0657 8.5691 86
109.0294 36.478 364
110.0336 2.0825 21
111.045 2.6206 26
123.0449 2.485 25
125.0606 1.4045 14
127.0399 1.4792 15
135.0453 4.2304 42
137.0612 1.6147 16
153.0557 3.9453 39
229.108 100 999
230.1113 9.022 90
243.1389 3.1967 32
255.1243 2.2865 23
271.1338 7.6048 76
345.1498 3.1758 32
351.1961 3.2505 32
399.2341 3.4406 34
431.2443 5.1383 51
443.2238 9.6219 96
444.2257 2.9775 30
455.2806 8.6237 86
529.2961 6.4809 65
565.3173 36.3463 363
566.3212 11.5327 115
789.4433 35.5234 355
790.4484 14.8059 148
835.464 14.7808 148
836.4686 8.0143 80
853.4749 30.3486 303
854.4796 18.546 185
871.4838 36.6821 366
//