ACCESSION: MSBNK-RIKEN_NPDepo-NGA04386
RECORD_TITLE: Poststerone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-08fr-0009700000-4e09472867c4ca0d468e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  360.1 2.09 2
  360.2 3.73 3
  360.3 6.03 6
  360.4 7.47 7
  360.5 9.88 9
  360.6 19.53 19
  360.7 39.18 39
  360.8 64.75 64
  360.9 87.23 87
  361.0 99.29 99
  361.1 99.81 99
  361.2 92.32 92
  361.3 78.99 78
  361.4 58.49 58
  361.5 32.36 32
  361.6 9.34 9
  361.7 0.99 0
  406.1 0.71 0
  406.2 1.83 1
  406.3 5.32 5
  406.4 10.68 10
  406.5 16.58 16
  406.6 25.62 25
  406.7 35.77 35
  406.8 43.76 43
  406.9 49.8 49
  407.0 59.46 59
  407.1 74.2 74
  407.2 84.54 84
  407.3 79.27 79
  407.4 58.28 58
  407.5 31.99 31
  407.6 12.33 12
  407.7 1.83 1
//