ACCESSION: MSBNK-RIKEN_NPDepo-NGA04385
RECORD_TITLE: Poststerone; 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, Pregnanes

CH$NAME: Poststerone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.4703
CH$SMILES: CC(=O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12?,13?,15?,17?,18?,19-,20-,21-/m1/s1
CH$LINK: CAS 10162-99-9
CH$LINK: CHEMSPIDER 390412 4478702
CH$LINK: INCHIKEY VNLQNGYIXVTQRR-BLMSIPRSSA-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$SPLASH: splash10-0a4i-0002900000-cda55ffde7f439cff128
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  360.3 0.31 0
  360.4 1.63 1
  360.5 5.68 5
  360.6 11.45 11
  360.7 15.72 15
  360.8 17.41 17
  360.9 19.59 19
  361.0 24.94 24
  361.1 31.5 31
  361.2 34.86 34
  361.3 32.6 32
  361.4 25.0 24
  361.5 14.3 14
  361.6 4.54 4
  406.3 0.93 0
  406.4 4.24 4
  406.5 10.96 10
  406.6 20.79 20
  406.7 35.55 35
  406.8 57.18 57
  406.9 81.69 81
  407.0 98.26 98
  407.1 100.0 99
  407.2 92.6 92
  407.3 85.4 85
  407.4 76.74 76
  407.5 57.96 57
  407.6 30.2 30
  407.7 7.26 7
  407.8 0.0 0
//