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MassBank Record: MSBNK-MSSJ-MSJ04005

Spinosyn D; LC-ESI-QTOF; MS2; [M]+; CID; CE 50V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ04005
RECORD_TITLE: Spinosyn D; LC-ESI-QTOF; MS2; [M]+; 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$NAME: Spinosyn D
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C42H67NO10
CH$EXACT_MASS: 745.476497
CH$SMILES: CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
CH$IUPAC: InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
CH$LINK: CAS 131929-63-0
CH$LINK: CHEMSPIDER 159214
CH$LINK: INCHIKEY RDECBWLKMPEKPM-PSCJHHPTSA-N
CH$LINK: PUBCHEM CID:183094

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 13.2 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$FOCUSED_ION: PRECURSOR_M/Z 745.475949
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0007-5900000000-da8f2f84685776bb1aa2
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  75.0438 65 [C3H6O2+H]+ 75.044058 0(3.43) O=C(OC)C True
  97.0645 201 [C6H14O-5H]+ 97.064788 0(2.97) OC(CC)CCC True
  98.096 407 [C6H15N-3H]+ 98.096422 0(4.3) N(C)(C)C(C)CC True
  99.0438 160 [C5H10O2-3H]+ 99.044053 0(2.56) O=C(OCCC)C True
  99.0803 107 [C6H14O-3H]+ 99.080438 0(1.39) OC(CC)CCC True
  101.0595 98 [C5H10O2-H]+ 101.059703 0(2.01) O=C(OCCC)C True
  142.122 999 [C8H17NO-H]+ 142.122638 0.001(4.49) O1CCCC(N(C)C)C1C True
  157.0858 142 [C8H16O3-3H]+ 157.085916 0(0.74) O=COC(CC)CCCCO True
  160.133 84 [C8H17NO2+H]+ 160.133207 0(1.29) OC1OC(C)C(N(C)C)CC1 True
  189.1119 230 [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.
  75.0438 25.1 65
  97.0645 77.9 201
  98.096 157.7 407
  99.0438 61.9 160
  99.0803 41.3 107
  101.0595 38.0 98
  142.122 387.0 999
  143.1255 47.6 123
  157.0858 55.1 142
  160.133 32.6 84
  189.1119 89.2 230
//

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