ACCESSION: MSBNK-NaToxAq-NA000148
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$SPLASH: splash10-03fu-0079000000-df04d18e2e1a160a8401
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  173.0962 C12H13O+ 1 173.0961 0.67
  195.117 C15H15+ 1 195.1168 0.94
  197.1327 C15H17+ 1 197.1325 1.1
  199.1111 C14H15O+ 1 199.1117 -3.06
  209.1319 C16H17+ 1 209.1325 -2.74
  221.1323 C17H17+ 1 221.1325 -0.99
  223.1113 C16H15O+ 1 223.1117 -1.79
  223.1484 C17H19+ 1 223.1481 1.25
  225.1266 C16H17O+ 1 225.1274 -3.43
  227.1421 C16H19O+ 1 227.143 -4.36
  235.1479 C18H19+ 1 235.1481 -1.04
  237.1274 C17H17O+ 1 237.1274 0.02
  239.1427 C17H19O+ 1 239.143 -1.54
  241.1589 C17H21O+ 1 241.1587 0.99
  247.1482 C19H19+ 1 247.1481 0.25
  249.1269 C18H17O+ 1 249.1274 -2.13
  249.1633 C19H21+ 1 249.1638 -1.85
  253.1589 C18H21O+ 1 253.1587 0.83
  255.1386 C17H19O2+ 1 255.138 2.64
  257.1538 C17H21O2+ 1 257.1536 0.64
  261.1634 C20H21+ 1 261.1638 -1.58
  263.1436 C19H19O+ 1 263.143 2.21
  265.1588 C19H21O+ 1 265.1587 0.39
  267.1378 C18H19O2+ 1 267.138 -0.56
  267.1743 C19H23O+ 1 267.1743 -0.14
  269.1536 C18H21O2+ 1 269.1536 -0.18
  277.1584 C20H21O+ 1 277.1587 -1.06
  279.1743 C20H23O+ 1 279.1743 -0.14
  281.1543 C19H21O2+ 1 281.1536 2.32
  283.1691 C19H23O2+ 1 283.1693 -0.47
  285.1851 C19H25O2+ 1 285.1849 0.85
  289.1585 C21H21O+ 1 289.1587 -0.61
  295.1694 C20H23O2+ 1 295.1693 0.56
  297.1852 C20H25O2+ 1 297.1849 0.9
  299.1632 C19H23O3+ 1 299.1642 -3.23
  301.1789 C19H25O3+ 1 301.1798 -3.18
  307.1694 C21H23O2+ 1 307.1693 0.5
  313.1797 C20H25O3+ 1 313.1798 -0.28
  315.195 C20H27O3+ 1 315.1955 -1.41
  325.1797 C21H25O3+ 1 325.1798 -0.31
  331.1897 C20H27O4+ 1 331.1904 -2.14
  343.1903 C21H27O4+ 1 343.1904 -0.23
  349.2003 C20H29O5+ 1 349.201 -1.79
  361.2009 C21H29O5+ 1 361.201 -0.07
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  173.0962 1364.4 29
  195.117 1510.5 32
  197.1327 1034.2 22
  199.1111 1929.6 41
  209.1319 2236.3 48
  221.1323 2483.8 53
  223.1113 1742.7 37
  223.1484 1239.7 26
  225.1266 1929.7 41
  227.1421 1614.7 34
  235.1479 1675.6 36
  237.1274 4188.9 90
  239.1427 9530.3 205
  241.1589 2080.2 44
  247.1482 4107.5 88
  249.1269 4745.3 102
  249.1633 3120.5 67
  253.1589 1570.3 33
  255.1386 1470.5 31
  257.1538 2670.6 57
  261.1634 3291.9 71
  263.1436 2275.6 49
  265.1588 12772.1 275
  267.1378 3484.8 75
  267.1743 12734.1 274
  269.1536 2021.2 43
  277.1584 3792.2 81
  279.1743 9196.5 198
  281.1543 2141.1 46
  283.1691 17715.8 382
  285.1851 5633.1 121
  289.1585 8393.4 181
  295.1694 13890.8 299
  297.1852 11589.2 250
  299.1632 1988.7 42
  301.1789 2656.7 57
  307.1694 20478 441
  313.1797 22853.6 493
  315.195 2710.7 58
  325.1797 38965.1 840
  331.1897 6076.7 131
  343.1903 46301.6 999
  349.2003 2411.3 52
  361.2009 37536.1 809
//