ACCESSION: MSBNK-MSSJ-MSJ02995
RECORD_TITLE: Spinosyn A; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0006-3900000000-9705d7ec76b8ab87ec9b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
97.0646 122 [C6H14O-5H]+ 97.064788 0(1.94) OC(CC)CCC True
98.0961 288 [C6H15N-3H]+ 98.096422 0(3.28) N(C)(C)C(C)CC True
99.044 82 [C5H10O2-3H]+ 99.044053 0(0.54) O=C(OCCC)C True
99.0802 76 [C6H14O-3H]+ 99.080438 0(2.4) OC(CC)CCC True
142.1227 999 [C8H17NO-H]+ 142.122638 0(0.43) O1CCCC(N(C)C)C1C True
157.0858 81 [C8H16O3-3H]+ 157.085916 0(0.74) O=COC(CC)CCCCO True
160.133 82 [C8H17NO2+H]+ 160.133207 0(1.29) OC1OC(C)C(N(C)C)CC1 True
189.112 295 [C9H18O4-H]+ 189.11214 0(0.74) O(C)C1COC(C)C(OC)C1OC True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
97.0646 46.4 122
98.0961 109.6 288
99.044 31.2 82
99.0802 28.9 76
142.1227 379.7 999
143.1257 68.3 180
157.0858 30.7 81
160.133 31.2 82
189.112 112.2 295
//
