ACCESSION: MSBNK-NaToxAq-NA000136
RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-054o-3900000000-37d30efd5e39bb3a9ba9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.28
55.0541 C4H7+ 1 55.0542 -1.6
67.0543 C5H7+ 1 67.0542 0.75
69.0336 C4H5O+ 1 69.0335 1.18
69.0699 C5H9+ 1 69.0699 0.18
77.0388 C6H5+ 1 77.0386 3
79.0544 C6H7+ 1 79.0542 2.6
81.0701 C6H9+ 1 81.0699 3.33
83.0494 C5H7O+ 1 83.0491 2.56
91.0546 C7H7+ 1 91.0542 3.71
93.0702 C7H9+ 1 93.0699 3.71
95.0494 C6H7O+ 1 95.0491 2.83
95.0859 C7H11+ 1 95.0855 3.62
97.0651 C6H9O+ 1 97.0648 3.37
103.0546 C8H7+ 1 103.0542 4.07
105.0451 C6H5N2+ 1 105.0447 3.74
105.0703 C8H9+ 1 105.0699 3.9
107.0494 C7H7O+ 1 107.0491 1.97
107.086 C8H11+ 1 107.0855 4.23
109.0653 C7H9O+ 1 109.0648 4.28
115.0547 C9H7+ 1 115.0542 3.96
116.0624 C9H8+ 1 116.0621 2.65
117.0702 C9H9+ 1 117.0699 3.07
119.0858 C9H11+ 1 119.0855 2.71
121.0652 C8H9O+ 1 121.0648 3.13
128.0624 C10H8+ 1 128.0621 2.71
129.0702 C10H9+ 1 129.0699 2.67
130.0779 C10H10+ 1 130.0777 1.81
131.0859 C10H11+ 1 131.0855 3.18
133.1016 C10H13+ 1 133.1012 2.98
135.0808 C9H11O+ 1 135.0804 2.4
141.0702 C11H9+ 1 141.0699 2.35
142.078 C11H10+ 1 142.0777 2.44
143.0859 C11H11+ 1 143.0855 2.31
145.065 C10H9O+ 1 145.0648 1.28
145.1016 C11H13+ 1 145.1012 3.12
152.0623 C12H8+ 1 152.0621 1.64
153.0703 C12H9+ 1 153.0699 2.74
154.078 C12H10+ 1 154.0777 1.74
155.0607 C10H7N2+ 1 155.0604 1.87
155.086 C12H11+ 1 155.0855 2.91
156.0939 C12H12+ 1 156.0934 3.29
157.0648 C11H9O+ 1 157.0648 -0.06
157.1018 C12H13+ 1 157.1012 3.67
159.0806 C11H11O+ 1 159.0804 1.2
165.0703 C13H9+ 1 165.0699 2.47
166.0782 C13H10+ 1 166.0777 2.9
167.0859 C13H11+ 1 167.0855 2.15
168.0935 C13H12+ 1 168.0934 0.85
169.1014 C13H13+ 1 169.1012 1.38
178.0785 C14H10+ 1 178.0777 4.31
179.0859 C14H11+ 1 179.0855 1.98
180.0939 C14H12+ 1 180.0934 3.06
181.1016 C14H13+ 1 181.1012 2.21
183.1173 C14H15+ 1 183.1168 2.76
190.0778 C15H10+ 1 190.0777 0.51
191.0861 C15H11+ 1 191.0855 2.84
192.0937 C15H12+ 1 192.0934 1.8
193.1017 C15H13+ 1 193.1012 2.83
195.1175 C15H15+ 1 195.1168 3.38
202.0784 C16H10+ 1 202.0777 3.41
203.0859 C16H11+ 1 203.0855 1.75
205.101 C16H13+ 1 205.1012 -0.85
207.1167 C16H15+ 1 207.1168 -0.6
209.1332 C16H17+ 1 209.1325 3.57
223.1488 C17H19+ 1 223.1481 3.18
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
55.0177 3477.7 85
55.0541 5343.9 131
67.0543 9507.4 234
69.0336 1373 33
69.0699 1907.2 47
77.0388 5389.8 132
79.0544 15521.6 382
81.0701 9837.9 242
83.0494 5825.3 143
91.0546 40502.6 999
93.0702 15852.5 391
95.0494 3438.8 84
95.0859 4123.5 101
97.0651 8531.7 210
103.0546 4231.6 104
105.0451 6779.4 167
105.0703 35599.3 878
107.0494 3723.8 91
107.086 4488.6 110
109.0653 4620.2 113
115.0547 8322.5 205
116.0624 3270.1 80
117.0702 11758 290
119.0858 10060.8 248
121.0652 8439 208
128.0624 18515.2 456
129.0702 15354.7 378
130.0779 5747.5 141
131.0859 13271.6 327
133.1016 2128.6 52
135.0808 2081.2 51
141.0702 14417.3 355
142.078 13185.8 325
143.0859 11682.3 288
145.065 3459.2 85
145.1016 4647.6 114
152.0623 2551.6 62
153.0703 9567.2 235
154.078 5290.6 130
155.0607 2437.5 60
155.086 14890.4 367
156.0939 3674.3 90
157.0648 1992 49
157.1018 4907.1 121
159.0806 3265.8 80
165.0703 13073.3 322
166.0782 5906 145
167.0859 11885.2 293
168.0935 5150.7 127
169.1014 7224.2 178
178.0785 4788.9 118
179.0859 10721.9 264
180.0939 4069.2 100
181.1016 9207.3 227
183.1173 4396.9 108
190.0778 1588.4 39
191.0861 5245.1 129
192.0937 3977.2 98
193.1017 5217.6 128
195.1175 4491.8 110
202.0784 2042.7 50
203.0859 1786.5 44
205.101 3052.3 75
207.1167 1662.4 41
209.1332 2569.7 63
223.1488 1506 37
//
