MassBank Record: FFF00094



 Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:20 V; [M-2H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00094
RECORD_TITLE: Dehydroepiandrosterone; LC-APPI-QQ; MS2; CE:20 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 0.820883 min
MS$FOCUSED_ION: BASE_PEAK 253.300003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.300000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H2O+H]+
PK$SPLASH: splash10-0udi-0490000000-18d98281f8dee916c0e2 PK$NUM_PEAK: 201 PK$PEAK: m/z int. rel.int. 38.700001 1350.500000 1 41.299999 2701.000000 1 43.100000 5402.000000 1 51.900002 1350.500000 1 53.000000 2701.000000 1 54.299999 1350.500000 1 54.966667 24309.000000 1 55.299999 4051.500000 1 56.875001 5402.000000 1 58.350000 2701.000000 1 59.000000 1350.500000 1 64.800003 1350.500000 1 65.300003 1350.500000 1 66.000000 1350.500000 1 66.199997 4051.500000 1 67.023308 179616.500000 2 67.800003 5402.000000 1 68.266668 8103.000000 1 69.041881 158008.500000 2 70.099998 1350.500000 1 70.400002 1350.500000 1 71.000000 2701.000000 1 71.400002 2701.000000 1 72.400002 1350.500000 1 74.699997 1350.500000 1 75.000000 1350.500000 1 77.087499 10804.000000 1 77.750000 2701.000000 1 78.000000 1350.500000 1 79.056897 156658.000000 2 81.080529 1942019.000000 21 83.058923 401098.500000 4 84.624998 5402.000000 1 85.099998 6752.500000 1 85.300003 8103.000000 1 88.900002 1350.500000 1 89.300003 1350.500000 1 89.649998 2701.000000 1 89.900002 1350.500000 1 91.020354 305213.000000 3 92.300003 20257.500000 1 93.080915 679301.500000 7 95.027899 745476.000000 8 95.900002 1350.500000 1 96.450001 10804.000000 1 97.103845 70226.000000 1 98.000000 1350.500000 1 98.900002 1350.500000 1 99.300003 1350.500000 1 101.049999 2701.000000 1 101.400002 1350.500000 1 101.699997 1350.500000 1 102.699997 2701.000000 1 103.000000 5402.000000 1 103.300003 4051.500000 1 105.028190 656343.000000 7 105.699997 5402.000000 1 105.950001 2701.000000 1 107.020130 623931.000000 7 109.079544 1359953.500000 15 110.525000 5402.000000 1 111.129630 72927.000000 1 112.199997 1350.500000 1 113.199997 1350.500000 1 113.400002 1350.500000 1 113.900002 1350.500000 1 114.800003 5402.000000 1 115.055555 12154.500000 1 115.559999 6752.500000 1 115.971429 9453.500000 1 117.088478 328171.500000 4 118.099998 6752.500000 1 119.026050 321419.000000 3 121.080509 956154.000000 10 122.000000 8103.000000 1 123.083388 406500.500000 4 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