MassBank Record: MSBNK-RIKEN_NPDepo-NGA01738
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01738
RECORD_TITLE: Progesterone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Pregnanes
CH$NAME: Progesterone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.4721
CH$SMILES: CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16?,17?,18?,19?,20-,21+/m0/s1
CH$LINK: CAS
57-83-0
CH$LINK: CHEMSPIDER
5773
CH$LINK: INCHIKEY
RJKFOVLPORLFTN-KKINBUFLSA-N
CH$LINK: PUBCHEM
CID:44135692
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: splash10-014i-2109000000-a9ad40535ad5665fa5ae
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
96.4 1.33 1
96.5 2.61 2
96.6 4.65 4
96.7 7.9 7
96.8 12.34 12
96.9 16.93 16
97.0 20.07 20
97.1 20.94 20
97.2 19.9 19
97.3 17.38 17
97.4 13.24 13
97.5 7.81 7
97.6 2.73 2
108.5 1.5 1
108.6 2.96 2
108.7 5.08 5
108.8 7.82 7
108.9 10.74 10
109.0 13.07 13
109.1 14.11 14
109.2 13.75 13
109.3 12.06 12
109.4 9.0 8
109.5 5.0 4
109.6 1.44 1
296.8 1.92 1
296.9 3.16 3
297.0 4.71 4
297.1 6.14 6
297.2 7.03 7
297.3 7.14 7
297.4 6.3 6
297.5 4.55 4
297.6 2.36 2
314.4 1.13 1
314.5 3.23 3
314.6 6.65 6
314.7 11.95 11
314.8 21.16 21
314.9 36.95 36
315.0 58.88 58
315.1 81.24 81
315.2 96.37 96
315.3 100.0 99
315.4 91.47 91
315.5 71.35 71
315.6 43.3 43
315.7 16.4 16
315.8 0.51 0
//
system version 2.2.8-SNAPSHOT