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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01358

Diversolide A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01358
RECORD_TITLE: Diversolide A.; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Diversolide A.
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C25H30O7
CH$EXACT_MASS: 442.5136
CH$SMILES: C/C=C(\C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C/C)[C@H]12
CH$IUPAC: InChI=1S/C25H30O7/c1-8-12(3)22(27)30-17-11-15(6)18-16(26)10-14(5)19(18)21-20(17)25(7,24(29)31-21)32-23(28)13(4)9-2/h8-10,17,19-21H,11H2,1-7H3/b12-8+,13-9+/t17-,19-,20+,21+,25+/m0/s1
CH$LINK: CAS 33439-66-6
CH$LINK: CHEMSPIDER 28285789
CH$LINK: INCHIKEY SRYAYZOSNMNVNQ-PIZJEGCLSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-4091000000-d69690e7bc2ad6e05c2c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  82.3 1.42 1
  82.4 3.31 3
  82.5 6.88 6
  82.6 12.46 12
  82.7 20.2 20
  82.8 30.34 30
  82.9 42.16 42
  83.0 52.5 52
  83.1 56.98 56
  83.2 52.95 52
  83.3 40.86 40
  83.4 24.16 24
  83.5 8.62 8
  83.6 0.1 0
  242.2 0.53 0
  242.3 1.94 1
  242.4 5.1 5
  242.5 10.07 10
  242.6 17.61 17
  242.7 30.32 30
  242.8 49.84 49
  242.9 72.55 72
  243.0 90.95 90
  243.1 100.0 99
  243.2 98.77 98
  243.3 86.3 86
  243.4 61.93 61
  243.5 31.53 31
  243.6 6.98 6
  243.7 0.0 0
  260.8 3.08 3
  260.9 4.8 4
  261.0 6.54 6
  261.1 7.35 7
  261.2 6.75 6
  261.3 4.98 4
  261.4 2.77 2
  342.6 1.41 1
  342.7 3.17 3
  342.8 6.03 6
  342.9 9.5 9
  343.0 12.47 12
  343.1 13.86 13
  343.2 13.38 13
  343.3 11.29 11
  343.4 7.95 7
  343.5 4.06 4
//

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