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
//