MassBank Record: MSBNK-RIKEN_NPDepo-NGA02128
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02128
RECORD_TITLE: Desoxycortone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes
CH$NAME: Desoxycortone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C21H30O3
CH$EXACT_MASS: 330.4715
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
CH$IUPAC: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
CH$LINK: CAS
64-85-7
CH$LINK: CHEMSPIDER
5932
CH$LINK: INCHIKEY
ZESRJSPZRDMNHY-YFWFAHHUSA-N
CH$LINK: COMPTOX
DTXSID0045254
CH$LINK: PUBCHEM
CID:6166
AC$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$SPLASH: splash10-0a4j-8900000000-97eb56d485bc8393d4c0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
96.2 0.94 0
96.3 2.54 2
96.4 6.06 6
96.5 12.25 12
96.6 22.24 22
96.7 37.07 37
96.8 56.24 56
96.9 76.15 76
97.0 91.0 90
97.1 96.41 96
97.2 92.14 92
97.3 79.74 79
97.4 59.84 59
97.5 34.84 34
97.6 12.05 12
97.7 0.27 0
108.3 1.17 1
108.4 3.44 3
108.5 8.13 8
108.6 15.79 15
108.7 27.78 27
108.8 46.15 46
108.9 69.61 69
109.0 90.53 90
109.1 100.0 99
109.2 95.59 95
109.3 80.7 80
109.4 58.74 58
109.5 33.23 33
109.6 10.98 10
109.7 0.12 0
122.7 2.65 2
122.8 4.1 4
122.9 6.21 6
123.0 8.43 8
123.1 9.71 9
123.2 9.49 9
123.3 7.93 7
123.4 5.5 5
123.5 2.83 2
//
system version 2.2.8-SNAPSHOT