MassBank Record: MSBNK-RIKEN_NPDepo-NGA04385
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
//
system version 2.2.8-SNAPSHOT