ACCESSION: MSBNK-RIKEN_NPDepo-NGA02939
RECORD_TITLE: Neotigogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-01b9-0080900000-395f8649485b7da8ae0c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  254.6 1.09 1
  254.7 2.2 2
  254.8 3.37 3
  254.9 4.28 4
  255.0 5.0 4
  255.1 5.57 5
  255.2 5.57 5
  255.3 4.49 4
  255.4 2.62 2
  272.3 0.86 0
  272.4 2.32 2
  272.5 7.06 7
  272.6 15.54 15
  272.7 26.45 26
  272.8 38.24 38
  272.9 51.92 51
  273.0 69.14 69
  273.1 87.1 87
  273.2 98.46 98
  273.3 97.2 97
  273.4 82.54 82
  273.5 58.2 58
  273.6 31.06 31
  273.7 9.37 9
  273.8 0.05 0
  416.4 1.15 1
  416.5 3.19 3
  416.6 7.68 7
  416.7 15.29 15
  416.8 26.76 26
  416.9 42.38 42
  417.0 59.95 59
  417.1 75.46 75
  417.2 87.18 87
  417.3 96.07 95
  417.4 100.0 99
  417.5 91.62 91
  417.6 67.04 66
  417.7 34.26 34
  417.8 7.97 7
  417.9 0.0 0
//