MassBank Record: EQ308501



 Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ308501
RECORD_TITLE: Dehydroepiandrosterone (DHEA); LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-0fk9-0190000000-66ac82624767dc6821e5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.049 C4H7O+ 1 71.0491 -1.71 81.0699 C6H9+ 1 81.0699 -0.33 83.0491 C5H7O+ 1 83.0491 -0.38 83.0855 C6H11+ 1 83.0855 -0.56 85.0648 C5H9O+ 1 85.0648 0.22 91.0539 C7H7+ 1 91.0542 -3.48 93.0699 C7H9+ 1 93.0699 0.04 95.0854 C7H11+ 1 95.0855 -1.12 97.0648 C6H9O+ 1 97.0648 -0.22 105.0698 C8H9+ 1 105.0699 -0.73 107.0855 C8H11+ 1 107.0855 -0.16 109.0648 C7H9O+ 1 109.0648 -0.2 109.1012 C8H13+ 1 109.1012 0.12 117.0699 C9H9+ 1 117.0699 -0.23 119.0853 C9H11+ 1 119.0855 -1.74 121.1011 C9H13+ 1 121.1012 -0.63 123.1168 C9H15+ 1 123.1168 -0.22 125.0964 C8H13O+ 1 125.0961 2.07 131.0855 C10H11+ 1 131.0855 -0.2 133.1011 C10H13+ 1 133.1012 -0.2 135.1168 C10H15+ 1 135.1168 -0.27 137.0964 C9H13O+ 1 137.0961 2.54 139.1117 C9H15O+ 1 139.1117 -0.44 143.0855 C11H11+ 1 143.0855 -0.33 145.1011 C11H13+ 1 145.1012 -0.25 147.1169 C11H15+ 1 147.1168 0.29 149.1325 C11H17+ 1 149.1325 -0.05 151.1116 C10H15O+ 1 151.1117 -0.74 155.0853 C12H11+ 1 155.0855 -1.53 157.1011 C12H13+ 1 157.1012 -0.17 159.1168 C12H15+ 1 159.1168 0.15 161.1326 C12H17+ 1 161.1325 0.83 163.1118 C11H15O+ 1 163.1117 0.05 169.1011 C13H13+ 1 169.1012 -0.63 171.1168 C13H15+ 1 171.1168 -0.33 173.1325 C13H17+ 1 173.1325 -0.1 175.1118 C12H15O+ 1 175.1117 0.11 175.1481 C13H19+ 1 175.1481 -0.04 177.1276 C12H17O+ 1 177.1274 1.01 183.1169 C14H15+ 1 183.1168 0.62 185.1325 C14H17+ 1 185.1325 0.18 187.1483 C14H19+ 1 187.1481 0.71 189.1276 C13H17O+ 1 189.1274 1.05 189.1637 C14H21+ 1 189.1638 -0.57 191.143 C13H19O+ 1 191.143 -0.32 197.1325 C15H17+ 1 197.1325 -0.14 199.1481 C15H19+ 1 199.1481 0.12 201.1638 C15H21+ 1 201.1638 0.36 203.1432 C14H19O+ 1 203.143 1.03 205.159 C14H21O+ 1 205.1587 1.26 211.1481 C16H19+ 1 211.1481 0.11 213.1638 C16H21+ 1 213.1638 -0.08 215.1429 C15H19O+ 1 215.143 -0.75 225.1638 C17H21+ 1 225.1638 -0.03 227.1795 C17H23+ 1 227.1794 0.45 229.1587 C16H21O+ 1 229.1587 0.21 229.1947 C17H25+ 1 229.1951 -1.56 231.1744 C16H23O+ 1 231.1743 0.17 243.2106 C18H27+ 1 243.2107 -0.32 253.1951 C19H25+ 1 253.1951 0.01 271.2056 C19H27O+ 1 271.2056 -0.04 272.2092 C14H28N2O3+ 1 272.2094 -0.9 289.2162 C19H29O2+ 1 289.2162 -0.2 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 71.049 17619.4 1 81.0699 368547.9 24 83.0491 21757.2 1 83.0855 187866.5 12 85.0648 28976.4 1 91.0539 23148.8 1 93.0699 45393.2 2 95.0854 86637.4 5 97.0648 318875.6 20 105.0698 56569.7 3 107.0855 171871.1 11 109.0648 16269.7 1 109.1012 142158.8 9 117.0699 68631.5 4 119.0853 79859.7 5 121.1011 133435.1 8 123.1168 67112.7 4 125.0964 20906 1 131.0855 252929.6 16 133.1011 441925.6 28 135.1168 187307 12 137.0964 77777 5 139.1117 63079.7 4 143.0855 220903 14 145.1011 354841.1 23 147.1169 256380.3 16 149.1325 90847.6 5 151.1116 269986.1 17 155.0853 44081.7 2 157.1011 382599.9 24 159.1168 507575.5 33 161.1326 59678.3 3 163.1118 248768.3 16 169.1011 134535.6 8 171.1168 847754.7 55 173.1325 303160.9 19 175.1118 87585.1 5 175.1481 365631.3 23 177.1276 50175.2 3 183.1169 196912 12 185.1325 204929.9 13 187.1483 110060.9 7 189.1276 84912.5 5 189.1637 167228.2 10 191.143 85189.5 5 197.1325 1242904.3 81 199.1481 53997 3 201.1638 174686.2 11 203.1432 19770.2 1 205.159 24971.2 1 211.1481 574531.7 37 213.1638 3469046.3 226 215.1429 229627.6 14 225.1638 1130013.7 73 227.1795 127456.7 8 229.1587 323683.8 21 229.1947 43407.9 2 231.1744 3444283.8 224 243.2106 19905.5 1 253.1951 14779078.8 964 271.2056 15304377.3 999 272.2092 20642.7 1 289.2162 4844326.7 316 //