ACCESSION: MSBNK-NaToxAq-NA000138
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 110%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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$SPLASH: splash10-054o-3900000000-0ff394af63b2126b30ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.69
55.0541 C4H7+ 1 55.0542 -3.06
67.0542 C5H7+ 1 67.0542 -0.05
69.0336 C4H5O+ 1 69.0335 2.18
69.0699 C5H9+ 1 69.0699 0.95
77.0388 C6H5+ 1 77.0386 2.31
79.0544 C6H7+ 1 79.0542 2.21
81.07 C6H9+ 1 81.0699 2.11
83.0493 C5H7O+ 1 83.0491 1.64
91.0545 C7H7+ 1 91.0542 2.87
93.0702 C7H9+ 1 93.0699 3.46
95.0493 C6H7O+ 1 95.0491 1.46
95.0857 C7H11+ 1 95.0855 1.77
97.0651 C6H9O+ 1 97.0648 3.44
103.0544 C8H7+ 1 103.0542 1.77
105.045 C6H5N2+ 1 105.0447 2.43
105.0702 C8H9+ 1 105.0699 2.88
107.0495 C7H7O+ 1 107.0491 3.6
107.0859 C8H11+ 1 107.0855 3.52
109.0652 C7H9O+ 1 109.0648 3.72
115.0545 C9H7+ 1 115.0542 2.3
116.0623 C9H8+ 1 116.0621 2.52
117.0702 C9H9+ 1 117.0699 2.8
119.0856 C9H11+ 1 119.0855 0.79
121.0651 C8H9O+ 1 121.0648 2.25
128.0623 C10H8+ 1 128.0621 1.76
129.0702 C10H9+ 1 129.0699 2.2
130.078 C10H10+ 1 130.0777 2.4
131.0856 C10H11+ 1 131.0855 0.85
133.1015 C10H13+ 1 133.1012 2.52
135.0804 C9H11O+ 1 135.0804 -0.2
141.0701 C11H9+ 1 141.0699 1.7
142.078 C11H10+ 1 142.0777 1.9
143.0859 C11H11+ 1 143.0855 2.31
145.0653 C10H9O+ 1 145.0648 3.7
145.1013 C11H13+ 1 145.1012 0.7
152.0625 C12H8+ 1 152.0621 2.95
153.0702 C12H9+ 1 153.0699 1.84
154.078 C12H10+ 1 154.0777 1.84
155.0608 C10H7N2+ 1 155.0604 2.75
155.0858 C12H11+ 1 155.0855 1.73
156.0937 C12H12+ 1 156.0934 2.51
157.0646 C11H9O+ 1 157.0648 -1.13
157.1014 C12H13+ 1 157.1012 1.14
159.0805 C11H11O+ 1 159.0804 0.62
165.0701 C13H9+ 1 165.0699 1.27
166.0778 C13H10+ 1 166.0777 0.88
167.0859 C13H11+ 1 167.0855 2.33
168.0931 C13H12+ 1 168.0934 -1.24
169.1016 C13H13+ 1 169.1012 2.37
178.078 C14H10+ 1 178.0777 1.4
179.0858 C14H11+ 1 179.0855 1.38
180.0934 C14H12+ 1 180.0934 0.35
181.1018 C14H13+ 1 181.1012 3.56
190.0784 C15H10+ 1 190.0777 3.57
191.086 C15H11+ 1 191.0855 2.52
192.0938 C15H12+ 1 192.0934 2.36
193.1016 C15H13+ 1 193.1012 2.04
195.1173 C15H15+ 1 195.1168 2.59
202.0775 C16H10+ 1 202.0777 -1.12
203.0856 C16H11+ 1 203.0855 0.55
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
55.0178 2113.1 69
55.0541 4142 136
67.0542 5859.9 193
69.0336 1275.6 42
69.0699 1056.4 34
77.0388 3291.2 108
79.0544 13145.8 434
81.07 5885.2 194
83.0493 3656 120
91.0545 30236.8 999
93.0702 9729.1 321
95.0493 2687.5 88
95.0857 2374.9 78
97.0651 3497.9 115
103.0544 3537.2 116
105.045 7634.1 252
105.0702 22070.7 729
107.0495 2609.3 86
107.0859 1425.2 47
109.0652 1581 52
115.0545 8145.6 269
116.0623 3990.8 131
117.0702 7048.3 232
119.0856 6347.2 209
121.0651 3921.2 129
128.0623 17659.6 583
129.0702 10615.1 350
130.078 3282.9 108
131.0856 4778.6 157
133.1015 1483.1 49
135.0804 1137.2 37
141.0701 11104.6 366
142.078 7860.7 259
143.0859 6756.2 223
145.0653 2213.6 73
145.1013 1256.6 41
152.0625 2317.3 76
153.0702 8259.9 272
154.078 4862.8 160
155.0608 3558.9 117
155.0858 8805.9 290
156.0937 1842.9 60
157.0646 1212.7 40
157.1014 1369.7 45
159.0805 1140.4 37
165.0701 12423 410
166.0778 4406.8 145
167.0859 8521.7 281
168.0931 1946.4 64
169.1016 3540.2 116
178.078 5642.7 186
179.0858 7702.7 254
180.0934 2761.3 91
181.1018 3370.6 111
190.0784 1202.7 39
191.086 3874.1 127
192.0938 2208.3 72
193.1016 2664.1 88
195.1173 1875.7 61
202.0775 1125.8 37
203.0856 1368.8 45
//
