MassBank Record: EQ308506



 Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ308506
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3085

CH$NAME: Dehydroepiandrosterone (DHEA) CH$NAME: trans-Dehydroandosterone CH$NAME: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H28O2 CH$EXACT_MASS: 288.20893 CH$SMILES: O=C3[C@]2(CC[C@@H]1[C@@]4(C(=C/C[C@H]1[C@@H]2CC3)\C[C@@H](O)CC4)C)C CH$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: CHEBI 28689 CH$LINK: KEGG C01227 CH$LINK: LIPIDMAPS LMST02020021 CH$LINK: PUBCHEM CID:5881 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N CH$LINK: CHEMSPIDER 5670
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.2057 MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0036-4900000000-26c8272483a80d1b5eab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0227 C4H3+ 1 51.0229 -3.66 53.0386 C4H5+ 1 53.0386 0.82 57.0699 C4H9+ 1 57.0699 0.76 65.0385 C5H5+ 1 65.0386 -0.56 67.0542 C5H7+ 1 67.0542 -0.55 69.0698 C5H9+ 1 69.0699 -0.68 71.0491 C4H7O+ 1 71.0491 -0.58 77.0385 C6H5+ 1 77.0386 -1.38 78.0462 C6H6+ 1 78.0464 -2.71 79.0542 C6H7+ 1 79.0542 -0.34 81.0699 C6H9+ 1 81.0699 -0.33 83.0491 C5H7O+ 1 83.0491 -0.14 83.0855 C6H11+ 1 83.0855 0.04 91.0542 C7H7+ 1 91.0542 -0.51 93.0698 C7H9+ 1 93.0699 -0.72 95.0491 C6H7O+ 1 95.0491 -0.64 95.0855 C7H11+ 1 95.0855 -0.49 97.0648 C6H9O+ 1 97.0648 -0.32 103.0542 C8H7+ 1 103.0542 -0.26 105.0699 C8H9+ 1 105.0699 -0.06 107.0855 C8H11+ 1 107.0855 -0.16 109.0648 C7H9O+ 1 109.0648 -0.01 109.1011 C8H13+ 1 109.1012 -0.43 115.0542 C9H7+ 1 115.0542 -0.49 116.062 C9H8+ 1 116.0621 -0.53 117.0698 C9H9+ 1 117.0699 -0.57 118.0777 C9H10+ 1 118.0777 -0.01 119.0855 C9H11+ 1 119.0855 -0.39 121.0651 C8H9O+ 1 121.0648 2.8 121.1011 C9H13+ 1 121.1012 -0.72 123.0804 C8H11O+ 1 123.0804 -0.01 128.062 C10H8+ 1 128.0621 -0.48 129.0698 C10H9+ 1 129.0699 -0.28 130.0777 C10H10+ 1 130.0777 -0.17 131.0855 C10H11+ 1 131.0855 -0.13 132.0934 C10H12+ 1 132.0934 0.06 133.1011 C10H13+ 1 133.1012 -0.2 135.1167 C10H15+ 1 135.1168 -1.09 141.0698 C11H9+ 1 141.0699 -0.69 142.0778 C11H10+ 1 142.0777 0.34 143.0855 C11H11+ 1 143.0855 0.09 144.0933 C11H12+ 1 144.0934 -0.22 145.1011 C11H13+ 1 145.1012 -0.32 146.0728 C10H10O+ 1 146.0726 0.91 147.1168 C11H15+ 1 147.1168 -0.05 149.0961 C10H13O+ 1 149.0961 -0.21 152.0624 C12H8+ 1 152.0621 2.09 153.0698 C12H9+ 1 153.0699 -0.63 154.0776 C12H10+ 1 154.0777 -0.4 155.0855 C12H11+ 1 155.0855 -0.37 156.0934 C12H12+ 1 156.0934 0.12 157.1012 C12H13+ 1 157.1012 -0.04 158.1091 C12H14+ 1 158.109 0.62 159.1168 C12H15+ 1 159.1168 -0.29 161.096 C11H13O+ 1 161.0961 -0.75 165.07 C13H9+ 1 165.0699 0.93 167.0855 C13H11+ 1 167.0855 -0.22 168.0933 C13H12+ 1 168.0934 -0.37 169.1011 C13H13+ 1 169.1012 -0.4 170.1089 C13H14+ 1 170.109 -0.6 171.1167 C13H15+ 1 171.1168 -0.68 172.1245 C13H16+ 1 172.1247 -1.12 173.1324 C13H17+ 1 173.1325 -0.21 181.1011 C14H13+ 1 181.1012 -0.53 182.109 C14H14+ 1 182.109 0.1 183.1168 C14H15+ 1 183.1168 0.13 184.1245 C14H16+ 1 184.1247 -1.04 185.1325 C14H17+ 1 185.1325 0.02 195.117 C15H15+ 1 195.1168 0.68 196.1245 C15H16+ 1 196.1247 -0.93 197.1324 C15H17+ 1 197.1325 -0.44 198.1402 C15H18+ 1 198.1403 -0.36 199.1481 C15H19+ 1 199.1481 -0.29 209.1326 C16H17+ 1 209.1325 0.35 211.1481 C16H19+ 1 211.1481 -0.08 213.1638 C16H21+ 1 213.1638 0.2 223.1482 C17H19+ 1 223.1481 0.15 225.1637 C17H21+ 1 225.1638 -0.43 237.1636 C18H21+ 1 237.1638 -0.58 PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 51.0227 17226.8 4 53.0386 7367.4 1 57.0699 12035 2 65.0385 203545 50 67.0542 1401653.5 347 69.0698 260613.1 64 71.0491 116803.4 28 77.0385 57846.1 14 78.0462 9004.8 2 79.0542 2301080.9 570 81.0699 2338562.9 580 83.0491 78070 19 83.0855 59306.1 14 91.0542 4026131 999 93.0698 1201630.6 298 95.0491 638610.3 158 95.0855 486721.2 120 97.0648 366850.7 91 103.0542 202148.9 50 105.0699 3107007.9 770 107.0855 439306.4 109 109.0648 92979.1 23 109.1011 47491.3 11 115.0542 559037.9 138 116.062 283768.1 70 117.0698 1503404.4 373 118.0777 60385 14 119.0855 951333 236 121.0651 9054.3 2 121.1011 147829.5 36 123.0804 37322 9 128.062 974730.3 241 129.0698 1833147.5 454 130.0777 565137.8 140 131.0855 1683553.4 417 132.0934 38332.4 9 133.1011 599130.3 148 135.1167 96723.5 23 141.0698 936952.6 232 142.0778 1578258.3 391 143.0855 1488786.1 369 144.0933 319975 79 145.1011 1226788.4 304 146.0728 17772.8 4 147.1168 283178.8 70 149.0961 15308.7 3 152.0624 20269.9 5 153.0698 392549.7 97 154.0776 263646.7 65 155.0855 1074741 266 156.0934 703752.7 174 157.1012 1276757.7 316 158.1091 96821.1 24 159.1168 443901.8 110 161.096 12429.8 3 165.07 66093.1 16 167.0855 669460.2 166 168.0933 406409.2 100 169.1011 889283.8 220 170.1089 154542.5 38 171.1167 703184.6 174 172.1245 86592.8 21 173.1324 160752.7 39 181.1011 363008.9 90 182.109 454319.8 112 183.1168 717286.2 177 184.1245 84184.7 20 185.1325 220735.5 54 195.117 130625.8 32 196.1245 115114.3 28 197.1324 306758.9 76 198.1402 217767.6 54 199.1481 16302.1 4 209.1326 110350.9 27 211.1481 60452.6 15 213.1638 101702.7 25 223.1482 136604.5 33 225.1637 16881.7 4 237.1636 10498.7 2 //