ACCESSION: MSBNK-NaToxAq-NA000146
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: 6-beta-Hydroxycortisol
CH$NAME: 6beta-Hydroxycortisol
CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₃₀O₆
CH$EXACT_MASS: 378.2042
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-35-0
CH$LINK: CHEBI 139271
CH$LINK: PUBCHEM CID:6852390
CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N
CH$LINK: CHEMSPIDER 5254712
CH$LINK: COMPTOX DTXSID80425873

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.488 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 379.2121
MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115
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 2.9.1

PK$SPLASH: splash10-03fu-0079000000-1735481c0076a7a1f32f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.0962 C12H13O+ 1 173.0961 0.67
  195.1168 C15H15+ 1 195.1168 -0.07
  197.1326 C15H17+ 1 197.1325 0.56
  199.1117 C14H15O+ 1 199.1117 0.01
  209.132 C16H17+ 1 209.1325 -2.23
  221.1323 C17H17+ 1 221.1325 -0.86
  223.1117 C16H15O+ 1 223.1117 -0.36
  223.1486 C17H19+ 1 223.1481 2.14
  225.1273 C16H17O+ 1 225.1274 -0.31
  227.1435 C16H19O+ 1 227.143 1.89
  235.1479 C18H19+ 1 235.1481 -1.1
  237.1278 C17H17O+ 1 237.1274 1.56
  239.143 C17H19O+ 1 239.143 -0.32
  241.1582 C17H21O+ 1 241.1587 -1.86
  247.1478 C19H19+ 1 247.1481 -1.36
  249.1278 C18H17O+ 1 249.1274 1.49
  249.1639 C19H21+ 1 249.1638 0.66
  253.1585 C18H21O+ 1 253.1587 -0.92
  255.1382 C17H19O2+ 1 255.138 1.02
  257.1539 C17H21O2+ 1 257.1536 1.23
  261.1638 C20H21+ 1 261.1638 0.05
  263.1429 C19H19O+ 1 263.143 -0.69
  265.1587 C19H21O+ 1 265.1587 0.05
  267.1379 C18H19O2+ 1 267.138 -0.22
  267.1744 C19H23O+ 1 267.1743 0.09
  269.1541 C18H21O2+ 1 269.1536 1.87
  277.1586 C20H21O+ 1 277.1587 -0.4
  279.1743 C20H23O+ 1 279.1743 -0.25
  281.1535 C19H21O2+ 1 281.1536 -0.29
  283.1692 C19H23O2+ 1 283.1693 -0.25
  285.1849 C19H25O2+ 1 285.1849 0
  289.1587 C21H21O+ 1 289.1587 0.13
  295.1694 C20H23O2+ 1 295.1693 0.36
  297.1848 C20H25O2+ 1 297.1849 -0.44
  299.1644 C19H23O3+ 1 299.1642 0.64
  301.1797 C19H25O3+ 1 301.1798 -0.35
  307.1693 C21H23O2+ 1 307.1693 0.01
  313.1799 C20H25O3+ 1 313.1798 0.31
  315.1952 C20H27O3+ 1 315.1955 -0.83
  325.1799 C21H25O3+ 1 325.1798 0.16
  331.1904 C20H27O4+ 1 331.1904 0.08
  343.1904 C21H27O4+ 1 343.1904 0.04
  349.2011 C20H29O5+ 1 349.201 0.57
  361.201 C21H29O5+ 1 361.201 0.1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  173.0962 1790.1 24
  195.1168 2082.3 28
  197.1326 1624.6 21
  199.1117 2938.1 39
  209.132 3094 41
  221.1323 3697.9 50
  223.1117 3349.9 45
  223.1486 1697.5 22
  225.1273 2823.7 38
  227.1435 2552.3 34
  235.1479 2470.5 33
  237.1278 7539.1 102
  239.143 17286.3 233
  241.1582 2458 33
  247.1478 8680.4 117
  249.1278 6330.3 85
  249.1639 3008 40
  253.1585 2517 34
  255.1382 2872.5 38
  257.1539 4591.2 62
  261.1638 5775.3 78
  263.1429 5521.6 74
  265.1587 23563.2 318
  267.1379 5538 74
  267.1744 17725.9 239
  269.1541 2475 33
  277.1586 5948.3 80
  279.1743 16647.9 225
  281.1535 3912.5 52
  283.1692 28923 391
  285.1849 11664.7 157
  289.1587 12783.7 173
  295.1694 21951 297
  297.1848 17824.6 241
  299.1644 2120.3 28
  301.1797 3441.5 46
  307.1693 35804.6 484
  313.1799 40631.1 549
  315.1952 4502.8 60
  325.1799 64340.9 870
  331.1904 12530.6 169
  343.1904 73813.8 999
  349.2011 3894.8 52
  361.201 59306.4 802
//