ACCESSION: MSBNK-NaToxAq-NA000137
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03fu-0079000000-2714c2372f87bdd39392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.065 C8H9O+ 1 121.0648 1.81
131.086 C10H11+ 1 131.0855 3.41
143.0859 C11H11+ 1 143.0855 2.52
145.1017 C11H13+ 1 145.1012 3.33
155.0861 C12H11+ 1 155.0855 3.6
159.0811 C11H11O+ 1 159.0804 4.17
169.1015 C13H13+ 1 169.1012 2.19
171.0807 C12H11O+ 1 171.0804 1.67
173.0965 C12H13O+ 1 173.0961 2.43
175.1117 C12H15O+ 1 175.1117 -0.33
181.1016 C14H13+ 1 181.1012 2.46
183.1175 C14H15+ 1 183.1168 3.6
185.0968 C13H13O+ 1 185.0961 3.85
187.1123 C13H15O+ 1 187.1117 2.92
189.0912 C12H13O2+ 1 189.091 1.1
193.102 C15H13+ 1 193.1012 4.41
195.1177 C15H15+ 1 195.1168 4.63
197.0969 C14H13O+ 1 197.0961 4.34
197.1327 C15H17+ 1 197.1325 1.2
199.1121 C14H15O+ 1 199.1117 1.79
201.1274 C14H17O+ 1 201.1274 -0.02
205.1008 C16H13+ 1 205.1012 -1.82
207.1172 C16H15+ 1 207.1168 1.9
209.1328 C16H17+ 1 209.1325 1.52
211.1121 C15H15O+ 1 211.1117 1.7
211.1484 C16H19+ 1 211.1481 1.23
213.1277 C15H17O+ 1 213.1274 1.61
215.1076 C14H15O2+ 1 215.1067 4.4
215.1437 C15H19O+ 1 215.143 2.87
217.1227 C14H17O2+ 1 217.1223 1.84
219.1178 C17H15+ 1 219.1168 4.25
221.1329 C17H17+ 1 221.1325 1.88
223.1119 C16H15O+ 1 223.1117 0.62
223.1487 C17H19+ 1 223.1481 2.77
225.1282 C16H17O+ 1 225.1274 3.56
227.1435 C16H19O+ 1 227.143 2.08
229.1229 C15H17O2+ 1 229.1223 2.78
231.1381 C15H19O2+ 1 231.138 0.54
235.1488 C18H19+ 1 235.1481 2.76
237.1277 C17H17O+ 1 237.1274 1.43
237.1641 C18H21+ 1 237.1638 1.33
239.1434 C17H19O+ 1 239.143 1.44
241.1229 C16H17O2+ 1 241.1223 2.3
241.1592 C17H21O+ 1 241.1587 2.08
243.1383 C16H19O2+ 1 243.138 1.24
245.1327 C19H17+ 1 245.1325 0.98
247.1119 C18H15O+ 1 247.1117 0.66
247.1333 C15H19O3+ 1 247.1329 1.66
247.1484 C19H19+ 1 247.1481 1.3
249.1278 C18H17O+ 1 249.1274 1.77
249.1641 C19H21+ 1 249.1638 1.43
251.1432 C18H19O+ 1 251.143 0.75
253.159 C18H21O+ 1 253.1587 1.24
255.1386 C17H19O2+ 1 255.138 2.48
255.175 C18H23O+ 1 255.1743 2.39
257.1538 C17H21O2+ 1 257.1536 0.94
259.1479 C20H19+ 1 259.1481 -0.89
261.1642 C20H21+ 1 261.1638 1.47
263.1434 C19H19O+ 1 263.143 1.5
265.1591 C19H21O+ 1 265.1587 1.61
267.1383 C18H19O2+ 1 267.138 1.3
267.1748 C19H23O+ 1 267.1743 1.61
269.1543 C18H21O2+ 1 269.1536 2.55
271.1484 C21H19+ 1 271.1481 1.01
277.1591 C20H21O+ 1 277.1587 1.61
279.1389 C19H19O2+ 1 279.138 3.29
279.1748 C20H23O+ 1 279.1743 1.61
281.1542 C19H21O2+ 1 281.1536 1.98
283.1696 C19H23O2+ 1 283.1693 1.34
285.1489 C18H21O3+ 1 285.1485 1.39
285.1853 C19H25O2+ 1 285.1849 1.36
289.159 C21H21O+ 1 289.1587 1.14
295.1696 C20H23O2+ 1 295.1693 1.33
297.1852 C20H25O2+ 1 297.1849 1.14
299.165 C19H23O3+ 1 299.1642 2.61
301.1801 C19H25O3+ 1 301.1798 0.79
303.1962 C19H27O3+ 1 303.1955 2.52
307.1697 C21H23O2+ 1 307.1693 1.49
313.1802 C20H25O3+ 1 313.1798 1.15
315.1957 C20H27O3+ 1 315.1955 0.87
317.1746 C19H25O4+ 1 317.1747 -0.54
325.1801 C21H25O3+ 1 325.1798 1
331.1906 C20H27O4+ 1 331.1904 0.77
343.1906 C21H27O4+ 1 343.1904 0.74
349.2013 C20H29O5+ 1 349.201 1.06
361.2012 C21H29O5+ 1 361.201 0.59
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
121.065 2201.6 8
131.086 1924.9 7
143.0859 3039.9 12
145.1017 3494.4 13
155.0861 2085.1 8
159.0811 1615.3 6
169.1015 3579 14
171.0807 5259.3 21
173.0965 5785.4 23
175.1117 2636.8 10
181.1016 3597.5 14
183.1175 2451.4 9
185.0968 3394.1 13
187.1123 4997.4 20
189.0912 2956.6 11
193.102 1143.2 4
195.1177 5002.3 20
197.0969 4336.6 17
197.1327 3037.5 12
199.1121 5955.8 23
201.1274 1514.7 6
205.1008 2325.2 9
207.1172 6001.5 24
209.1328 6941.4 27
211.1121 3987.7 15
211.1484 1763.7 7
213.1277 6010.8 24
215.1076 3143.2 12
215.1437 1972.7 7
217.1227 10140 40
219.1178 3571.1 14
221.1329 9638 38
223.1119 7468.2 29
223.1487 5480.5 21
225.1282 6507.7 26
227.1435 6138.9 24
229.1229 4551.7 18
231.1381 1538.4 6
235.1488 5162.7 20
237.1277 17556.3 70
237.1641 5622.9 22
239.1434 45972.4 184
241.1229 2940 11
241.1592 6574.3 26
243.1383 3424 13
245.1327 4020 16
247.1119 1138.7 4
247.1333 4669.8 18
247.1484 20546.4 82
249.1278 17650.6 70
249.1641 8995 36
251.1432 5106.3 20
253.159 6498.6 26
255.1386 7430.3 29
255.175 3305.4 13
257.1538 10606.7 42
259.1479 1784.8 7
261.1642 12449.9 49
263.1434 15053.3 60
265.1591 59924.3 239
267.1383 14593.4 58
267.1748 43449.8 174
269.1543 7299.3 29
271.1484 6004.7 24
277.1591 15699.9 62
279.1389 4498.7 18
279.1748 41708.2 167
281.1542 9664.2 38
283.1696 85754.2 343
285.1489 3826.6 15
285.1853 32302 129
289.159 37750.3 151
295.1696 54635.2 218
297.1852 54597.2 218
299.165 5883.3 23
301.1801 13917.6 55
303.1962 3559.8 14
307.1697 111187.1 445
313.1802 127964.9 512
315.1957 12244.2 49
317.1746 4597.4 18
325.1801 202163.2 809
331.1906 36443.8 145
343.1906 249457.5 999
349.2013 11431.2 45
361.2012 161624.7 647
//
