ACCESSION: MSBNK-Eawag-EQ319809
RECORD_TITLE: Corticosterone; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-016u-9500000000-5e6760693c17aadb3f80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.66
  52.0308 C4H4+ 1 52.0308 0.35
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.44
  53.9975 C2NO+ 1 53.9974 0.37
  55.0179 C3H3O+ 1 55.0178 0.16
  55.0542 C4H7+ 1 55.0542 0.06
  57.0335 C3H5O+ 1 57.0335 0.15
  62.015 C5H2+ 1 62.0151 -1.15
  63.0229 C5H3+ 1 63.0229 -0.26
  65.0386 C5H5+ 1 65.0386 0.05
  66.0101 C4H2O+ 1 66.01 0.97
  66.0464 C5H6+ 1 66.0464 -0.48
  67.0542 C5H7+ 1 67.0542 -0.1
  67.9892 C3O2+ 1 67.9893 -0.45
  68.9971 C3HO2+ 1 68.9971 -0.66
  69.0335 C4H5O+ 1 69.0335 0.13
  69.0698 C5H9+ 1 69.0699 -0.53
  71.0491 C4H7O+ 1 71.0491 0.12
  74.015 C6H2+ 1 74.0151 -1.1
  75.0229 C6H3+ 1 75.0229 -0.35
  76.0306 C6H4+ 1 76.0308 -1.34
  77.0385 C6H5+ 1 77.0386 -0.73
  78.0464 C6H6+ 1 78.0464 -0.02
  79.0542 C6H7+ 1 79.0542 -0.34
  80.0622 C6H8+ 1 80.0621 1.23
  81.0335 C5H5O+ 1 81.0335 0.6
  81.0698 C6H9+ 1 81.0699 -0.7
  82.0413 C5H6O+ 1 82.0413 -0.2
  83.049 C5H7O+ 1 83.0491 -1.22
  89.0386 C7H5+ 1 89.0386 -0.07
  90.0465 C7H6+ 1 90.0464 0.87
  91.0542 C7H7+ 1 91.0542 0.26
  92.0621 C7H8+ 1 92.0621 0.74
  93.0699 C7H9+ 1 93.0699 -0.07
  94.0414 C6H6O+ 1 94.0413 1
  95.0492 C6H7O+ 1 95.0491 0.2
  97.0647 C6H9O+ 1 97.0648 -0.53
  102.0464 C8H6+ 1 102.0464 0.08
  103.0542 C8H7+ 1 103.0542 0.03
  104.062 C8H8+ 1 104.0621 -0.3
  105.0448 C6H5N2+ 1 105.0447 0.34
  105.0699 C8H9+ 1 105.0699 0.03
  107.0491 C7H7O+ 1 107.0491 -0.2
  109.0649 C7H9O+ 1 109.0648 1.27
  113.0386 C9H5+ 1 113.0386 0.3
  115.0543 C9H7+ 1 115.0542 0.29
  116.062 C9H8+ 1 116.0621 -0.27
  117.0699 C9H9+ 1 117.0699 -0.14
  119.0494 C8H7O+ 1 119.0491 1.84
  119.0856 C9H11+ 1 119.0855 0.87
  126.0464 C10H6+ 1 126.0464 -0.25
  127.0542 C10H7+ 1 127.0542 0.18
  128.0621 C10H8+ 1 128.0621 0.06
  129.0699 C10H9+ 1 129.0699 -0.13
  131.0492 C9H7O+ 1 131.0491 0.52
  131.0856 C10H11+ 1 131.0855 0.71
  132.0568 C9H8O+ 1 132.057 -1.26
  133.0646 C9H9O+ 1 133.0648 -1.51
  139.0543 C11H7+ 1 139.0542 0.53
  140.0617 C11H8+ 1 140.0621 -2.65
  141.0698 C11H9+ 1 141.0699 -0.33
  142.0777 C11H10+ 1 142.0777 0.13
  144.0568 C10H8O+ 1 144.057 -1.15
  145.0649 C10H9O+ 1 145.0648 0.61
  147.0803 C10H11O+ 1 147.0804 -0.83
  150.0465 C12H6+ 1 150.0464 0.79
  151.0541 C12H7+ 1 151.0542 -0.71
  152.0621 C12H8+ 1 152.0621 0.25
  153.0699 C12H9+ 1 153.0699 0.28
  154.0777 C12H10+ 1 154.0777 -0.27
  155.0604 C10H7N2+ 1 155.0604 -0.09
  163.0541 C13H7+ 1 163.0542 -0.53
  164.062 C13H8+ 1 164.0621 -0.19
  165.0699 C13H9+ 1 165.0699 0.32
  166.0779 C13H10+ 1 166.0777 0.89
  168.0572 C12H8O+ 1 168.057 1.63
  169.0648 C12H9O+ 1 169.0648 0.11
  176.0622 C14H8+ 1 176.0621 0.73
  177.07 C14H9+ 1 177.0699 0.87
  178.0777 C14H10+ 1 178.0777 -0.23
  179.0604 C12H7N2+ 1 179.0604 -0.08
  181.0643 C13H9O+ 1 181.0648 -2.55
  189.0701 C15H9+ 1 189.0699 0.97
  190.0781 C15H10+ 1 190.0777 1.88
  191.0855 C15H11+ 1 191.0855 0.07
  202.0777 C16H10+ 1 202.0777 -0.06
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  50.0151 4706571.5 248
  51.023 7388686 389
  52.0308 261079.1 13
  53.0022 1780588.4 93
  53.0386 6771607 357
  53.9975 468019.8 24
  55.0179 2027320.4 106
  55.0542 2350468.5 124
  57.0335 249994.7 13
  62.015 385901 20
  63.0229 2058326.8 108
  65.0386 18396034 970
  66.0101 47880.2 2
  66.0464 790380.2 41
  67.0542 2580202 136
  67.9892 204380.7 10
  68.9971 71760 3
  69.0335 234186.9 12
  69.0698 89964.2 4
  71.0491 40442.8 2
  74.015 245276.2 12
  75.0229 581976.7 30
  76.0306 323514.2 17
  77.0385 6805575.5 359
  78.0464 3711482 195
  79.0542 6589761.5 347
  80.0622 150869.6 7
  81.0335 961729.7 50
  81.0698 342774.6 18
  82.0413 260689.4 13
  83.049 359068.7 18
  89.0386 2991960.8 157
  90.0465 80127.5 4
  91.0542 18935430 999
  92.0621 61590.4 3
  93.0699 190960.6 10
  94.0414 682011.6 35
  95.0492 16082933 848
  97.0647 165106.5 8
  102.0464 2933173.8 154
  103.0542 3222978.5 170
  104.062 442029.4 23
  105.0448 8653363 456
  105.0699 1313378.5 69
  107.0491 819899.4 43
  109.0649 167209 8
  113.0386 159057.8 8
  115.0543 18840820 994
  116.062 774721 40
  117.0699 947592.4 49
  119.0494 189593.8 10
  119.0856 80186.9 4
  126.0464 827654.1 43
  127.0542 1372222.5 72
  128.0621 10333973 545
  129.0448 196648.1406 10
  129.0699 1181989.1 62
  131.0492 544857.8 28
  131.0856 41674.1 2
  132.0568 82883.7 4
  133.0646 58460.4 3
  139.0543 846274.4 44
  140.0617 60836.1 3
  141.0698 2418381.2 127
  142.0777 58593.6 3
  144.0568 72207.9 3
  145.0649 841770.1 44
  147.0803 286663.9 15
  150.0465 179577.7 9
  151.0541 67468.6 3
  152.0621 4249914 224
  153.0699 1068882.8 56
  154.0777 100521.8 5
  155.0604 1852355.6 97
  163.0541 377664.9 19
  164.062 415526.7 21
  165.0699 2602320.2 137
  166.0779 88485.6 4
  168.0572 84345 4
  169.0648 696423.2 36
  176.0622 348766.9 18
  177.07 225752.2 11
  178.0777 747326.8 39
  179.0604 228088.7 12
  181.0643 46270.3 2
  189.0701 557306.4 29
  190.0781 76545.8 4
  191.0855 72049.8 3
  202.0777 261142.1 13
//