MassBank Record: FFF00085



 Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00085
RECORD_TITLE: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:50 V; [M-H2O+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$FOCUSED_ION: BASE_PEAK 91.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 271.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-05po-6900000000-f0ebd94dccb1cbeffe6d PK$NUM_PEAK: 234 PK$PEAK: m/z int. rel.int. 38.599998 1350.500000 1 38.799999 1350.500000 1 39.200001 4051.500000 1 39.599998 2701.000000 1 39.799999 2701.000000 1 40.099998 2701.000000 1 41.083168 136400.500000 26 43.070220 367336.000000 70 44.200001 1350.500000 1 44.700001 4051.500000 1 45.400002 2701.000000 1 49.599998 1350.500000 1 50.750000 2701.000000 1 51.216667 8103.000000 2 52.000000 1350.500000 1 52.299999 2701.000000 1 53.200001 17556.500000 3 53.700001 6752.500000 1 53.950001 18907.000000 4 55.084677 1339696.000000 257 55.933334 8103.000000 2 56.299999 4051.500000 1 57.322222 24309.000000 5 58.049999 2701.000000 1 58.500000 2701.000000 1 58.900002 1350.500000 1 59.099998 5402.000000 1 59.500000 5402.000000 1 63.400002 2701.000000 1 64.375002 5402.000000 1 65.134147 110741.000000 21 67.101239 2397137.500000 460 69.111210 457819.500000 88 70.099998 2701.000000 1 71.047127 234987.000000 45 72.199997 1350.500000 1 72.500000 4051.500000 1 74.199997 1350.500000 1 74.400002 1350.500000 1 74.800003 5402.000000 1 75.360002 6752.500000 1 76.099998 12154.500000 2 77.072615 877825.000000 168 79.041814 3662556.000000 703 81.109126 4972541.000000 954 83.077236 498334.500000 96 83.900002 1350.500000 1 84.199999 4051.500000 1 85.119999 13505.000000 3 86.199997 1350.500000 1 86.400002 1350.500000 1 88.000000 2701.000000 1 88.400002 2701.000000 1 91.041997 4936077.500000 947 93.076135 3451878.000000 662 95.062105 1924462.500000 369 97.100000 1847484.000000 354 97.950001 10804.000000 2 98.300003 4051.500000 1 98.699997 1350.500000 1 99.099998 4051.500000 1 99.450001 2701.000000 1 100.900002 2701.000000 1 101.300003 1350.500000 1 101.699997 4051.500000 1 102.033333 8103.000000 2 102.992857 207977.000000 40 105.023237 5207528.000000 999 107.020516 1204646.000000 231 109.094611 451067.000000 87 110.000000 1350.500000 1 110.800003 9453.500000 2 111.044444 24309.000000 5 112.500000 1350.500000 1 112.699997 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