ACCESSION: MSBNK-RIKEN_NPDepo-NGA02940
RECORD_TITLE: Neotigogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Neotigogenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₃
CH$EXACT_MASS: 416.6499
CH$SMILES: CC1CC[C@@]2(OC1)OC1CC3C4CC[C@H]5CC(O)CC[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C
CH$IUPAC: InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18-,19?,20?,21?,22?,23?,24?,25-,26-,27+/m0/s1
CH$LINK: CAS 470-01-9
CH$LINK: CHEMSPIDER 89907 190588
CH$LINK: INCHIKEY GMBQZIIUCVWOCD-IGLOFRDLSA-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$SPLASH: splash10-014i-0010900000-a4803c069dfadd941e16
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  272.5 1.22 1
  272.6 2.17 2
  272.7 3.78 3
  272.8 6.73 6
  272.9 11.44 11
  273.0 17.18 17
  273.1 22.11 22
  273.2 24.23 24
  273.3 22.65 22
  273.4 17.85 17
  273.5 11.31 11
  273.6 5.01 5
  273.7 0.99 0
  416.4 0.51 0
  416.5 2.89 2
  416.6 7.9 7
  416.7 14.87 14
  416.8 23.94 23
  416.9 36.7 36
  417.0 54.58 54
  417.1 75.39 75
  417.2 92.7 92
  417.3 100.0 99
  417.4 95.13 95
  417.5 79.69 79
  417.6 56.45 56
  417.7 30.22 30
  417.8 8.75 8
  417.9 0.0 0
//