ACCESSION: MSBNK-Eawag-EQ320101
RECORD_TITLE: Hydrocortisone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3201

CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-23-7 80562-38-5
CH$LINK: CHEBI 17650
CH$LINK: CHEMSPIDER 5551
CH$LINK: COMPTOX DTXSID7020714
CH$LINK: HMDB HMDB00063
CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG C00735
CH$LINK: LIPIDMAPS LMST02030001
CH$LINK: NIKKAJI J1.908I
CH$LINK: PUBCHEM CID:5754

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 363.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-03di-0009000000-cc8188e19dbdd6210b77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0646 C6H9O+ 1 97.0648 -1.56
  109.0643 C7H9O+ 1 109.0648 -4.41
  121.0648 C8H9O+ 1 121.0648 -0.26
  123.0801 C8H11O+ 1 123.0804 -3.1
  135.0801 C9H11O+ 1 135.0804 -2.23
  147.0803 C10H11O+ 1 147.0804 -0.69
  147.1166 C11H15+ 1 147.1168 -1.2
  149.096 C10H13O+ 1 149.0961 -0.28
  175.112 C12H15O+ 1 175.1117 1.42
  187.1118 C13H15O+ 1 187.1117 0.42
  201.1275 C14H17O+ 1 201.1274 0.74
  231.1378 C15H19O2+ 1 231.138 -0.81
  239.1433 C17H19O+ 1 239.143 1.08
  241.1585 C17H21O+ 1 241.1587 -0.79
  243.174 C17H23O+ 1 243.1743 -1.53
  249.1638 C19H21+ 1 249.1638 -0.07
  251.1429 C18H19O+ 1 251.143 -0.4
  265.1592 C19H21O+ 1 265.1587 1.92
  267.1743 C19H23O+ 1 267.1743 -0.01
  269.1899 C19H25O+ 1 269.19 -0.19
  279.1747 C20H23O+ 1 279.1743 1.28
  281.1535 C19H21O2+ 1 281.1536 -0.31
  281.1899 C20H25O+ 1 281.19 -0.33
  285.1848 C19H25O2+ 1 285.1849 -0.44
  287.2005 C19H27O2+ 1 287.2006 -0.2
  291.1746 C21H23O+ 1 291.1743 0.78
  297.1849 C20H25O2+ 1 297.1849 -0.16
  299.2013 C20H27O2+ 1 299.2006 2.45
  309.185 C21H25O2+ 1 309.1849 0.33
  315.1953 C20H27O3+ 1 315.1955 -0.54
  327.1956 C21H27O3+ 1 327.1955 0.49
  345.2063 C21H29O4+ 1 345.206 0.65
  363.2166 C21H31O5+ 1 363.2166 0.03
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  97.0646 1333691 3
  109.0643 431091.8 1
  121.0648 6417333.5 16
  123.0801 583024.9 1
  135.0801 620626.5 1
  147.0803 404933.7 1
  147.1166 579082.2 1
  149.096 452117.9 1
  175.112 440056.8 1
  187.1118 640689.5 1
  201.1275 533927.3 1
  231.1378 518459.4 1
  239.1433 463469.1 1
  241.1585 1161427.6 2
  243.174 525148.2 1
  249.1638 609151.9 1
  251.1429 582890.9 1
  265.1592 451998 1
  267.1743 4788950 12
  269.1899 2494806.2 6
  279.1747 890699.7 2
  281.1535 793077.7 2
  281.1899 1487586.1 3
  285.1848 833597.9 2
  287.2005 456173.8 1
  291.1746 2191902.8 5
  297.1849 3401395.2 8
  299.2013 841453.7 2
  309.185 8917920 22
  315.1953 1257695.2 3
  327.1956 18079276 45
  345.2063 11482237 29
  363.2166 393399744 999
//