ACCESSION: MSBNK-RIKEN_NPDepo-NGA05063
RECORD_TITLE: Hyrcanogenin; 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$NAME: Hyrcanogenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₃H₃₀O₅
CH$EXACT_MASS: 386.4926
CH$SMILES: C[C@]12CCC3C(CCC4=CC(O)CC[C@@]43C=O)C1(O)CCC2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,16-19,25,27H,2-9,12H2,1H3/t16?,17?,18?,19?,21-,22-,23?/m1/s1
CH$LINK: CAS 14530-91-7
CH$LINK: INCHIKEY JPIDFRQBAGAXJM-NGIHOKHASA-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$SPLASH: splash10-001i-0005900000-61f1df75b02a2c2d8d83
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  384.3 0.39 0
  384.4 2.27 2
  384.5 6.13 6
  384.6 12.19 12
  384.7 19.75 19
  384.8 27.97 27
  384.9 37.13 37
  385.0 48.25 48
  385.1 60.06 59
  385.2 67.02 66
  385.3 63.35 63
  385.4 49.03 48
  385.5 29.99 29
  385.6 13.11 13
  385.7 3.03 3
  430.1 0.9 0
  430.2 2.48 2
  430.3 4.88 4
  430.4 8.7 8
  430.5 15.1 15
  430.6 24.8 24
  430.7 37.24 37
  430.8 52.0 51
  430.9 69.12 69
  431.0 86.27 86
  431.1 97.96 97
  431.2 100.0 99
  431.3 91.92 91
  431.4 74.25 74
  431.5 48.45 48
  431.6 21.11 21
  431.7 2.57 2
//