ACCESSION: MSBNK-NaToxAq-NA000139
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 6.511 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.2119
MS$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$SPLASH: splash10-03fu-0079000000-11e5b88fcab864c19e38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0809 C9H11O+ 1 135.0804 3.19
143.0858 C11H11+ 1 143.0855 1.56
157.1015 C12H13+ 1 157.1012 1.82
159.0809 C11H11O+ 1 159.0804 3.02
169.1009 C13H13+ 1 169.1012 -1.6
171.0802 C12H11O+ 1 171.0804 -1.27
173.0967 C12H13O+ 1 173.0961 3.57
175.1119 C12H15O+ 1 175.1117 1.07
181.1018 C14H13+ 1 181.1012 3.47
183.1171 C14H15+ 1 183.1168 1.26
185.0961 C13H13O+ 1 185.0961 0.14
187.112 C13H15O+ 1 187.1117 1.13
189.0911 C12H13O2+ 1 189.091 0.29
195.1171 C15H15+ 1 195.1168 1.58
197.096 C14H13O+ 1 197.0961 -0.3
197.1327 C15H17+ 1 197.1325 0.97
199.1119 C14H15O+ 1 199.1117 0.64
201.1281 C14H17O+ 1 201.1274 3.39
207.1173 C16H15+ 1 207.1168 2.34
209.1334 C16H17+ 1 209.1325 4.37
211.1119 C15H15O+ 1 211.1117 0.69
211.1474 C16H19+ 1 211.1481 -3.4
213.1274 C15H17O+ 1 213.1274 0.18
215.1068 C14H15O2+ 1 215.1067 0.64
215.1431 C15H19O+ 1 215.143 0.32
217.1224 C14H17O2+ 1 217.1223 0.29
219.1162 C17H15+ 1 219.1168 -2.64
221.1326 C17H17+ 1 221.1325 0.78
223.1117 C16H15O+ 1 223.1117 0.01
223.1487 C17H19+ 1 223.1481 2.57
225.1276 C16H17O+ 1 225.1274 0.78
227.1434 C16H19O+ 1 227.143 1.54
229.1223 C15H17O2+ 1 229.1223 -0.08
231.1379 C15H19O2+ 1 231.138 -0.45
235.1486 C18H19+ 1 235.1481 2.04
237.1278 C17H17O+ 1 237.1274 1.63
237.1647 C18H21+ 1 237.1638 4.1
239.1432 C17H19O+ 1 239.143 0.61
241.1217 C16H17O2+ 1 241.1223 -2.44
241.159 C17H21O+ 1 241.1587 1.19
243.138 C16H19O2+ 1 243.138 0.17
245.1327 C19H17+ 1 245.1325 1.1
247.1121 C18H15O+ 1 247.1117 1.4
247.133 C15H19O3+ 1 247.1329 0.61
247.1482 C19H19+ 1 247.1481 0.44
249.1275 C18H17O+ 1 249.1274 0.3
249.1641 C19H21+ 1 249.1638 1.49
251.1426 C18H19O+ 1 251.143 -1.62
253.1591 C18H21O+ 1 253.1587 1.66
255.1379 C17H19O2+ 1 255.138 -0.03
255.175 C18H23O+ 1 255.1743 2.75
257.1538 C17H21O2+ 1 257.1536 0.58
259.1482 C20H19+ 1 259.1481 0.28
261.164 C20H21+ 1 261.1638 1
263.1432 C19H19O+ 1 263.143 0.46
265.1589 C19H21O+ 1 265.1587 0.69
267.1382 C18H19O2+ 1 267.138 0.73
267.1746 C19H23O+ 1 267.1743 0.93
269.1533 C18H21O2+ 1 269.1536 -1.08
271.1478 C21H19+ 1 271.1481 -1.35
277.1586 C20H21O+ 1 277.1587 -0.48
279.1378 C19H19O2+ 1 279.138 -0.54
279.1745 C20H23O+ 1 279.1743 0.74
281.1542 C19H21O2+ 1 281.1536 2.09
283.1693 C19H23O2+ 1 283.1693 0.16
285.1482 C18H21O3+ 1 285.1485 -0.97
285.185 C19H25O2+ 1 285.1849 0.5
289.1589 C21H21O+ 1 289.1587 0.82
295.1693 C20H23O2+ 1 295.1693 0.29
297.1852 C20H25O2+ 1 297.1849 0.83
299.1642 C19H23O3+ 1 299.1642 0.06
301.1802 C19H25O3+ 1 301.1798 1.4
303.1965 C19H27O3+ 1 303.1955 3.42
307.1694 C21H23O2+ 1 307.1693 0.5
313.1799 C20H25O3+ 1 313.1798 0.27
315.1955 C20H27O3+ 1 315.1955 -0.01
317.1748 C19H25O4+ 1 317.1747 0.33
325.1799 C21H25O3+ 1 325.1798 0.15
331.1903 C20H27O4+ 1 331.1904 -0.24
343.1904 C21H27O4+ 1 343.1904 0.03
349.2009 C20H29O5+ 1 349.201 -0.26
361.201 C21H29O5+ 1 361.201 0
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
135.0809 1135.8 8
143.0858 1418.8 10
157.1015 1380.5 10
159.0809 1505.5 11
169.1009 2034.1 15
171.0802 2500.1 18
173.0967 3164.6 23
175.1119 1774.4 13
181.1018 1234 9
183.1171 1241.6 9
185.0961 1699.2 12
187.112 2564.3 19
189.0911 2463.2 18
195.1171 3275.5 24
197.096 2287 17
197.1327 1903.8 14
199.1119 3412 25
201.1281 1141.3 8
207.1173 3628.4 27
209.1334 2719.7 20
211.1119 3626.4 27
211.1474 1538.5 11
213.1274 4317.5 32
215.1068 1545.5 11
215.1431 1851.4 13
217.1224 4235.1 31
219.1162 1448.5 10
221.1326 5999.8 44
223.1117 5145.9 38
223.1487 3810.7 28
225.1276 4215.3 31
227.1434 3311 24
229.1223 2765.4 20
231.1379 1198.6 8
235.1486 3182.2 23
237.1278 10336.3 77
237.1647 3502.4 26
239.1432 24731.3 184
241.1217 2635.8 19
241.159 3425.9 25
243.138 1716.4 12
245.1327 2294.6 17
247.1121 1017.6 7
247.133 2948.9 21
247.1482 12656.5 94
249.1275 10279.1 76
249.1641 5366.7 39
251.1426 3666.9 27
253.1591 3806.6 28
255.1379 5045.2 37
255.175 2687.9 20
257.1538 5878.2 43
259.1482 2060 15
261.164 7917.2 59
263.1432 8650.8 64
265.1589 32758.5 244
267.1382 7731.6 57
267.1746 27127.6 202
269.1533 4510.2 33
271.1478 2939 21
277.1586 9072.4 67
279.1378 2287.2 17
279.1745 22379.5 166
281.1542 5105.8 38
283.1693 51712 385
285.1482 3127.3 23
285.185 19740.5 147
289.1589 23274.7 173
295.1693 30053.6 223
297.1852 30221.1 225
299.1642 2842.8 21
301.1802 6706.5 49
303.1965 2144.1 15
307.1694 63394.2 472
313.1799 72395.4 539
315.1955 7654.2 57
317.1748 2597.9 19
325.1799 117850.1 878
331.1903 22006.4 164
343.1904 134047.9 999
349.2009 6833.1 50
361.201 90237.9 672
//
