ACCESSION: MSBNK-Eawag-EQ319801
RECORD_TITLE: Corticosterone; 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 3198

CH$NAME: Corticosterone
CH$NAME: 11b,21-Dihydroxyprogesterone
CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀O₄
CH$EXACT_MASS: 346.21441
CH$SMILES: O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@H](C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4
CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
CH$LINK: CAS 50-22-6
CH$LINK: CHEBI 16827
CH$LINK: KEGG C02140
CH$LINK: LIPIDMAPS LMST02030186
CH$LINK: PUBCHEM CID:5753
CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N
CH$LINK: CHEMSPIDER 5550
CH$LINK: COMPTOX DTXSID6022474

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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 347.2214
MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217
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$SPLASH: splash10-0002-0009000000-1db6d72ffc02b6efa63d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0646 C6H9O+ 1 97.0648 -2.18
  101.0597 C5H9O2+ 1 101.0597 -0.36
  121.0647 C8H9O+ 1 121.0648 -0.75
  123.0801 C8H11O+ 1 123.0804 -2.77
  135.08 C9H11O+ 1 135.0804 -3.12
  147.0802 C10H11O+ 1 147.0804 -1.64
  163.1115 C11H15O+ 1 163.1117 -1.54
  171.1165 C13H15+ 1 171.1168 -1.97
  173.0963 C12H13O+ 1 173.0961 1.38
  175.1119 C12H15O+ 1 175.1117 0.62
  187.1116 C13H15O+ 1 187.1117 -0.97
  193.1225 C12H17O2+ 1 193.1223 0.9
  195.1377 C12H19O2+ 1 195.138 -1.16
  197.1324 C15H17+ 1 197.1325 -0.39
  211.148 C16H19+ 1 211.1481 -0.51
  215.1431 C15H19O+ 1 215.143 0.46
  229.1585 C16H21O+ 1 229.1587 -0.75
  233.1532 C15H21O2+ 1 233.1536 -1.66
  241.1586 C17H21O+ 1 241.1587 -0.3
  251.1794 C19H23+ 1 251.1794 -0.27
  253.1588 C18H21O+ 1 253.1587 0.47
  265.1953 C20H25+ 1 265.1951 0.84
  267.1742 C19H23O+ 1 267.1743 -0.68
  269.1902 C19H25O+ 1 269.19 0.59
  271.2051 C19H27O+ 1 271.2056 -2.07
  275.1793 C21H23+ 1 275.1794 -0.57
  281.1901 C20H25O+ 1 281.19 0.31
  283.1689 C19H23O2+ 1 283.1693 -1.22
  283.205 C20H27O+ 1 283.2056 -2.34
  293.1899 C21H25O+ 1 293.19 -0.25
  299.2007 C20H27O2+ 1 299.2006 0.38
  311.2004 C21H27O2+ 1 311.2006 -0.34
  329.2112 C21H29O3+ 1 329.2111 0.33
  347.2216 C21H31O4+ 1 347.2217 -0.3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  97.0646 1892961 4
  101.0597 1163982 2
  121.0647 4362872 9
  123.0801 1186764.1 2
  135.08 610495.8 1
  147.0802 526316.7 1
  163.1115 584548.4 1
  171.1165 454673.5 1
  173.0963 475870.1 1
  175.1119 630509.6 1
  187.1116 554639 1
  193.1225 881994.7 1
  195.1377 718116.8 1
  197.1324 484709.2 1
  211.148 595913.9 1
  215.1431 510083.4 1
  229.1585 1018933.8 2
  233.1532 822661.6 1
  241.1586 1134697 2
  251.1794 874711.4 1
  253.1588 1271310.8 2
  265.1953 1311891.8 2
  267.1742 585931.8 1
  269.1902 2271818.8 5
  271.2051 807881 1
  275.1793 1525095.8 3
  281.1901 1125009.8 2
  283.1689 729558.4 1
  283.205 834514.9 1
  293.1899 8143166 17
  299.2007 877516.2 1
  311.2004 11937470 26
  329.2112 42150332 93
  347.2216 452091040 999
//