MassBank Record: FFF00090



 Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:60 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00090
RECORD_TITLE: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:60 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 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 140.899994 MS$FOCUSED_ION: PRECURSOR_M/Z 253.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-002f-4900000000-6d73ebb668c999d28544 PK$NUM_PEAK: 219 PK$PEAK: m/z int. rel.int. 37.500000 1350.500000 1 38.000000 4051.500000 1 39.090698 58071.500000 4 41.093201 953453.000000 66 43.041327 264698.000000 18 45.299999 2701.000000 1 49.500000 1350.500000 1 50.099998 4051.500000 1 51.000000 28360.500000 2 51.350000 18907.000000 1 52.000000 9453.500000 1 53.125606 390294.500000 27 55.069989 3536959.500000 245 56.033333 8103.000000 1 56.900002 14855.500000 1 57.799999 1350.500000 1 58.000000 1350.500000 1 58.900002 6752.500000 1 59.250000 5402.000000 1 61.799999 1350.500000 1 62.000000 1350.500000 1 62.799999 5402.000000 1 63.275001 10804.000000 1 65.063859 1218151.000000 84 67.106638 5045468.000000 350 68.099998 12154.500000 1 69.110000 459170.000000 32 70.800001 4051.500000 1 71.199997 2701.000000 1 71.800003 1350.500000 1 72.099998 1350.500000 1 72.350002 5402.000000 1 72.699997 5402.000000 1 73.000000 14855.500000 1 74.300003 2701.000000 1 75.044444 12154.500000 1 77.050461 5716666.500000 396 79.046220 8502748.000000 589 81.094621 4719997.500000 327 83.008333 32412.000000 2 83.800003 1350.500000 1 84.800003 1350.500000 1 86.699997 1350.500000 1 87.300003 1350.500000 1 87.500000 1350.500000 1 87.699997 2701.000000 1 88.199997 5402.000000 1 91.057703 14412536.000000 999 93.092566 2579455.000000 179 95.051057 767084.000000 53 96.199997 1350.500000 1 96.450001 2701.000000 1 97.099998 1350.500000 1 97.350002 2701.000000 1 99.300003 1350.500000 1 100.400002 2701.000000 1 101.233333 24309.000000 2 103.069343 1110111.000000 77 105.045391 7325112.000000 508 107.026860 326821.000000 23 108.199997 1350.500000 1 108.425001 5402.000000 1 109.124999 43216.000000 3 109.699997 2701.000000 1 110.800003 1350.500000 1 111.000000 2701.000000 1 111.300003 1350.500000 1 112.381818 14855.500000 1 112.900002 9453.500000 1 113.099998 17556.500000 1 115.052637 5480329.000000 380 117.076184 2109481.000000 146 118.134210 102638.000000 7 119.062323 953453.000000 66 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