ACCESSION: MSBNK-MSSJ-MSJ02997
RECORD_TITLE: Spinosyn A; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
DATE: 2023.10.22
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 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Spinosyn A
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C41H65NO10
CH$EXACT_MASS: 731.460847
CH$SMILES: CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1
CH$LINK: CAS
131929-60-7
CH$LINK: CHEMSPIDER
34451175
CH$LINK: INCHIKEY
SRJQTHAZUNRMPR-UYQKXTDMSA-N
CH$LINK: PUBCHEM
CID:443059
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$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$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution
MS$FOCUSED_ION: PRECURSOR_M/Z 732.468122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0005-8900000000-39c2fe3fb700d06039cb
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
75.0438 85 [C3H6O2+H]+ 75.044058 0(3.43) O=C(OC)C True
97.0646 336 [C6H14O-5H]+ 97.064788 0(1.94) OC(CC)CCC True
98.096 654 [C6H15N-3H]+ 98.096422 0(4.3) N(C)(C)C(C)CC True
99.0438 231 [C5H10O2-3H]+ 99.044053 0(2.56) O=C(OCCC)C True
99.0803 127 [C6H14O-3H]+ 99.080438 0(1.39) OC(CC)CCC True
101.0595 150 [C5H10O2-H]+ 101.059703 0(2.01) O=C(OCCC)C True
125.0597 110 [C7H14O2-5H]+ 125.059707 0(0.05) O(C)C1OC(C)CCC1 True
142.122 999 [C8H17NO-H]+ 142.122638 0.001(4.49) O1CCCC(N(C)C)C1C True
157.0858 135 [C8H16O3-3H]+ 157.085916 0(0.74) O=COC(CC)CCCCO True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
75.0438 34.0 85
97.0646 134.8 336
98.096 262.1 654
99.0438 92.7 231
99.0803 50.7 127
101.0595 60.0 150
125.0597 44.0 110
142.122 400.1 999
143.1257 46.8 117
157.0858 54.0 135
//
