ACCESSION: MSBNK-MSSJ-MSJ02320
RECORD_TITLE: Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$FOCUSED_ION: PRECURSOR_M/Z 857.46928
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-056r-6970000420-ee81d029ccd557786520
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
81.0343 70 [C6H14-5H]- 81.070974 0.037(452.57) CCCC(C)C True
83.0496 86 [C6H14-3H]- 83.086624 0.037(445.81) CCCC(C)C True
84.0212 223 [C4H10O2-6H]- 84.021675 0(5.66) OCC(OC)C False
85.029 364 [C4H10O2-5H]- 85.0295 0(5.89) OCC(OC)C True
97.0289 44 [C6H14O-5H]- 97.065885 0.037(381.18) OC(CC)C(C)C True
97.0655 245 [C6H14O-5H]- 97.065885 0(3.97) OC(CC)C(C)C True
107.0496 37 [C8H16-5H]- 107.086622 0.037(345.84) C=CC(C)CC(C)C True
109.0289 799 [C8H16-3H]- 109.102272 0.073(672.96) C=CC(C)CC(C)C True
122.036 23 [C8H16O-6H]- 122.073716 0.038(309.05) OC(C(C=C)C)C(C)C False
123.0446 65 [C8H16O-5H]- 123.081541 0.037(300.22) OC(C(C=C)C)C(C)C True
125.0601 52 [C7H14O2-5H]- 125.060804 0.001(5.63) O(C)C1CCOC(C)C1 True
135.045 101 [C9H16O-5H]- 135.081541 0.037(270.58) O1CC=CC(C)C1C(C)C True
137.0608 48 [C9H16O-3H]- 137.097191 0.036(265.51) O1CC=CC(C)C1C(C)C True
153.0558 65 [C9H16O2-3H]- 153.092109 0.036(237.23) OC1OC(C(C=C1)C)C(C)C True
171.0819 44 [C8H16O4-5H]- 171.066282 0.016(91.29) OC1C(OC(OC)CC1OC)C True
229.1077 999 [C11H22O5-5H]- 229.108152 0(1.97) OC1C(OC(OCC(OC)C)CC1OC)C True
271.133 74 [C13H24O6-5H]- 271.118711 0.014(52.7) OC1C(OC(OC2COCCC2OC)CC1OC)C True
551.3023 134 [C33H46O7-3H]- 551.301414 0.001(1.61) O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)C)C2)CC=C(C)CC(C=CC=C4COC5C(O)C(=CC1C45O)C)C True
775.4291 486 [C41H60O14-H]- 775.391039 0.038(49.08) O=C1OC2CC(OC(O)(C=C)C2)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 True
821.4589 76 [C44H70O14-H]- 821.469286 0.01(12.64) O=C(OC1CC(OC2(OC(C(C=C2)C)C(C)C)C1)CC=C(C)C(OC3OC(C)C(OC4OC(C)C(O)C(OC)C4)C(OC)C3)CC)C5C=C(C)C(O)C6OCCC65O True
821.4743 97 [C47H72O12-7H]- 821.448154 0.026(31.83) 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
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
81.0343 7.0054 70
83.0496 8.6294 86
84.0212 22.3478 223
85.029 36.432 364
97.0289 4.4493 44
97.0655 24.5025 245
107.0496 3.6599 37
109.0289 80.0085 799
110.0341 6.1081 61
111.0446 6.1935 62
122.036 2.3446 23
123.0446 6.4592 65
125.0601 5.173 52
135.045 10.1186 101
137.0608 4.7784 48
153.0558 6.5307 65
171.0819 4.4132 44
229.1077 100 999
230.1116 8.7506 87
271.133 7.4376 74
551.3023 13.4167 134
775.4291 48.6449 486
776.4308 25.1722 251
821.4589 7.6427 76
821.4743 9.6705 97
857.6855 18.8065 188
//
