ACCESSION: MSBNK-MSSJ-MSJ02996
RECORD_TITLE: Spinosyn A; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 731.460299
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0008-5900000000-b48eb911d740e7ace6c4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
75.0439 69 [C3H6O2+H]+ 75.044058 0(2.1) O=C(OC)C True
97.0645 264 [C6H14O-5H]+ 97.064788 0(2.97) OC(CC)CCC True
98.096 551 [C6H15N-3H]+ 98.096422 0(4.3) N(C)(C)C(C)CC True
99.0438 203 [C5H10O2-3H]+ 99.044053 0(2.56) O=C(OCCC)C True
99.08 149 [C6H14O-3H]+ 99.080438 0(4.42) OC(CC)CCC True
101.0595 111 [C5H10O2-H]+ 101.059703 0(2.01) O=C(OCCC)C True
142.1221 999 [C8H17NO-H]+ 142.122638 0.001(3.79) O1CCCC(N(C)C)C1C True
157.0857 167 [C8H16O3-3H]+ 157.085916 0(1.37) O=COC(CC)CCCCO True
160.1331 120 [C8H17NO2+H]+ 160.133207 0(0.67) OC1OC(C)C(N(C)C)CC1 True
189.1119 307 [C9H18O4-H]+ 189.11214 0(1.27) O(C)C1COC(C)C(OC)C1OC True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
75.0439 25.2 69
97.0645 96.6 264
98.096 201.4 551
99.0438 74.1 203
99.08 54.4 149
101.0595 40.5 111
142.1221 365.0 999
143.1256 61.5 168
157.0857 61.1 167
160.1331 43.7 120
189.1119 112.3 307
//
