MassBank Record: FFF00056



 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00056
RECORD_TITLE: 1,4-Androstadiene-3,17-dione; LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.03.01)
AUTHORS: , Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: 1,4-Androstadiene-3,17-dione CH$COMPOUND_CLASS: Natural Product; Anabolic Steroid CH$FORMULA: C19H24O2 CH$EXACT_MASS: 284.17763 CH$SMILES: O=C(C=4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(=O)C1 CH$IUPAC: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 897-06-3 CH$LINK: INCHIKEY LUJVUUWNAPIQQI-QAGGRKNESA-N CH$LINK: COMPTOX DTXSID00862463
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 128.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 267.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-004l-5900000000-c06d7a1d1deabe2ff1f6 PK$NUM_PEAK: 212 PK$PEAK: m/z int. rel.int. 37.400002 1850.500000 1 39.069565 85123.000000 2 39.700001 7402.000000 1 41.126827 1621038.000000 29 43.061957 1361968.000000 25 44.199999 5551.500000 1 45.084615 24056.500000 1 47.400002 1850.500000 1 49.400002 1850.500000 1 49.700001 1850.500000 1 51.164473 140638.000000 3 53.101166 634721.500000 12 53.926472 62917.000000 1 55.089907 4950087.500000 90 56.175000 7402.000000 1 57.016666 22206.000000 1 57.400002 12953.500000 1 58.799999 1850.500000 1 60.799999 3701.000000 1 61.000000 1850.500000 1 61.850000 3701.000000 1 62.099998 9252.500000 1 65.105810 4777991.000000 87 67.108358 10494185.500000 190 69.053175 1398978.000000 25 70.400002 1850.500000 1 70.900002 1850.500000 1 71.099998 1850.500000 1 71.300003 1850.500000 1 71.699997 1850.500000 1 72.199997 1850.500000 1 73.350002 3701.000000 1 73.740001 9252.500000 1 74.800003 24056.500000 1 77.057205 22459518.500000 407 79.035910 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