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MassBank Record: MSBNK-RIKEN_NPDepo-NGA05159

17a-helveticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA05159
RECORD_TITLE: 17a-helveticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides

CH$NAME: 17a-helveticoside
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C29H42O9
CH$EXACT_MASS: 534.6527
CH$SMILES: CC1OC(OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O
CH$IUPAC: InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18?,19-,20-,21?,22?,24?,25?,26+,27-,28?,29?/m0/s1
CH$LINK: CAS 6869-17-6
CH$LINK: CHEMSPIDER 174747
CH$LINK: INCHIKEY QBILRDAMJUPXCX-FQDFIMLHSA-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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-004i-0000090000-a07f27f9a9c02e683d44
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  578.2 0.46 0
  578.3 2.02 2
  578.4 4.59 4
  578.5 9.92 9
  578.6 19.53 19
  578.7 34.01 33
  578.8 51.44 51
  578.9 68.06 67
  579.0 80.98 80
  579.1 89.83 89
  579.2 95.94 95
  579.3 100.0 99
  579.4 99.16 99
  579.5 87.39 87
  579.6 62.23 62
  579.7 31.05 31
  579.8 6.74 6
  579.9 0.0 0
//

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