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MassBank Record: MSBNK-RIKEN_NPDepo-NGA05162

17a-helveticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA05162
RECORD_TITLE: 17a-helveticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001r-0009000000-c23fdc0e63f57c70e2ee
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  384.3 1.35 1
  384.4 3.03 3
  384.5 7.74 7
  384.6 20.56 20
  384.7 44.84 44
  384.8 74.23 74
  384.9 95.97 95
  385.0 96.97 96
  385.1 74.2 74
  385.2 39.81 39
  385.3 12.83 12
  385.4 2.71 2
//

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