ACCESSION: MSBNK-RIKEN_NPDepo-NGA02938
RECORD_TITLE: Neotigogenin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0090100000-d8683b6c59838453101a
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  160.8 3.5 3
  160.9 4.85 4
  161.0 6.29 6
  161.1 7.35 7
  161.2 7.54 7
  161.3 6.53 6
  161.4 4.47 4
  161.5 2.16 2
  254.6 1.3 1
  254.7 2.81 2
  254.8 4.81 4
  254.9 7.43 7
  255.0 10.32 10
  255.1 12.22 12
  255.2 11.98 11
  255.3 9.77 9
  255.4 6.81 6
  255.5 4.16 4
  255.6 2.23 2
  272.2 1.0 0
  272.3 2.6 2
  272.4 4.94 4
  272.5 7.31 7
  272.6 10.28 10
  272.7 16.71 16
  272.8 29.74 29
  272.9 49.86 49
  273.0 73.12 73
  273.1 92.04 91
  273.2 100.0 99
  273.3 95.03 94
  273.4 78.49 78
  273.5 53.05 52
  273.6 25.01 24
  273.7 4.09 4
  416.6 2.12 2
  416.7 3.82 3
  416.8 5.5 5
  416.9 7.46 7
  417.0 10.41 10
  417.1 14.46 14
  417.2 18.85 18
  417.3 22.25 22
  417.4 22.8 22
  417.5 19.04 19
  417.6 11.8 11
  417.7 4.44 4
//