ACCESSION: MSBNK-RIKEN_NPDepo-NGA04387
RECORD_TITLE: Poststerone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03di-0009000000-055ec37385517c7f4557
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  272.5 2.29 2
  272.6 3.43 3
  272.7 5.21 5
  272.8 7.61 7
  272.9 10.03 10
  273.0 11.34 11
  273.1 10.69 10
  273.2 8.43 8
  273.3 5.64 5
  273.4 3.31 3
  327.0 3.1 3
  327.1 4.57 4
  327.2 6.15 6
  327.3 6.35 6
  327.4 4.8 4
  342.5 2.93 2
  342.6 3.84 3
  342.7 5.49 5
  342.8 10.14 10
  342.9 17.93 17
  343.0 24.53 24
  343.1 24.28 24
  343.2 16.73 16
  343.3 7.42 7
  343.4 1.77 1
  360.2 0.76 0
  360.3 2.18 2
  360.4 8.82 8
  360.5 23.28 23
  360.6 40.98 40
  360.7 51.64 51
  360.8 50.22 50
  361.0 36.05 36
  361.1 43.84 43
  361.2 67.49 67
  361.3 93.57 93
  361.4 99.65 99
  361.5 76.96 76
  361.6 40.32 40
  361.7 14.82 14
  361.8 3.33 3
//