MassBank Record: FFF00092



 Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:40 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00092
RECORD_TITLE: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:40 V; [M-2H2O+H]+
DATE: 2016.01.19 (2011.03.01, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
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$NAME: Dehydroepiandrosterone CH$COMPOUND_CLASS: Natural Product; Steroid hormone CH$FORMULA: C19H28O2 CH$EXACT_MASS: 288.20893 CH$SMILES: OC(C4)CC(=C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 CH$IUPAC: InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18?,19?/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: LIPIDBANK SST0185 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-IHFGAHDLSA-N
AC$INSTRUMENT: API2000 AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820833 min
MS$FOCUSED_ION: BASE_PEAK 197.100006 MS$FOCUSED_ION: PRECURSOR_M/Z 253.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0a5a-2910000000-5a4bf021851e8b5c1d76 PK$NUM_PEAK: 196 PK$PEAK: m/z int. rel.int. 38.799999 1350.500000 1 39.299999 2701.000000 1 39.700001 1350.500000 1 40.100000 4051.500000 1 41.109434 143153.000000 7 43.050981 206626.500000 10 45.200001 1350.500000 1 47.599998 1350.500000 1 50.500000 1350.500000 1 51.200001 4051.500000 1 51.400002 4051.500000 1 52.758333 16206.000000 1 53.010000 27010.000000 1 54.000000 14855.500000 1 55.072131 1482849.000000 75 56.500000 12154.500000 1 57.096428 75628.000000 4 58.700001 1350.500000 1 59.000000 4051.500000 1 60.000000 1350.500000 1 61.900002 2701.000000 1 62.900002 2701.000000 1 63.299999 1350.500000 1 63.850000 2701.000000 1 64.099998 2701.000000 1 64.500000 10804.000000 1 65.116439 98586.500000 5 67.083414 3615288.500000 184 69.092835 1281624.500000 65 70.450001 2701.000000 1 71.250000 16206.000000 1 72.599998 1350.500000 1 72.850002 2701.000000 1 73.099998 4051.500000 1 74.699997 1350.500000 1 75.099998 1350.500000 1 77.056897 704961.000000 36 79.012934 3967769.000000 202 81.085045 8614839.500000 438 82.221053 51319.000000 3 83.067668 764383.000000 39 84.000000 4051.500000 1 84.599998 1350.500000 1 85.099998 1350.500000 1 87.199997 1350.500000 1 87.500000 1350.500000 1 87.699997 1350.500000 1 88.099998 8103.000000 1 88.300003 1350.500000 1 88.549999 5402.000000 1 91.040444 5963808.000000 303 93.099132 5596472.000000 284 95.042988 2657784.000000 135 96.400002 2701.000000 1 96.931580 25659.500000 1 97.400002 12154.500000 1 98.000000 1350.500000 1 100.500000 1350.500000 1 101.300003 2701.000000 1 101.500000 1350.500000 1 102.139998 13505.000000 1 103.135385 351130.000000 18 105.005597 6901055.000000 351 107.048285 2125687.000000 108 109.091553 1087152.500000 55 109.900002 1350.500000 1 110.300003 2701.000000 1 110.500000 1350.500000 1 110.699997 1350.500000 1 111.000000 2701.000000 1 111.450001 2701.000000 1 113.099998 4051.500000 1 113.624998 5402.000000 1 115.037370 780589.000000 40 117.092845 2340416.500000 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239.100006 1350.500000 1 239.300003 1350.500000 1 249.199997 2701.000000 1 249.600006 2701.000000 1 250.399994 1350.500000 1 251.146810 63473.500000 3 252.100006 10804.000000 1 253.301128 4313497.000000 219 254.899994 1350.500000 1 //

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