ACCESSION: MSBNK-RIKEN_NPDepo-NGA05161
RECORD_TITLE: 17a-helveticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-004i-0002090000-1c3592e81d8c7f5ff6a4
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  384.3 0.56 0
  384.4 2.59 2
  384.5 7.51 7
  384.6 14.62 14
  384.7 21.7 21
  384.8 26.69 26
  384.9 28.35 28
  385.0 25.82 25
  385.1 19.48 19
  385.2 12.47 12
  385.3 8.48 8
  385.4 8.03 8
  385.5 8.12 8
  385.6 6.17 6
  385.7 3.04 3
  578.3 0.78 0
  578.4 4.02 4
  578.5 12.33 12
  578.6 27.12 27
  578.7 49.42 49
  578.8 72.48 72
  578.9 86.76 86
  579.0 87.33 87
  579.1 80.3 80
  579.2 79.0 78
  579.3 89.6 89
  579.4 99.96 99
  579.5 90.11 90
  579.6 56.76 56
  579.7 19.41 19
  579.8 1.36 1
//