ACCESSION: MSBNK-UFZ-WANA281013D9F1PH
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 17alpha-Hydroxyprogesterone
CH$NAME: 17Alpha-hydroxy progesterone
CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O3
CH$EXACT_MASS: 330.21949482
CH$SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3
CH$LINK: CAS
68-96-2
CH$LINK: PUBCHEM
CID:521928
CH$LINK: INCHIKEY
DBPWSSGDRRHUNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
455281
CH$LINK: COMPTOX
DTXSID6040747
AC$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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$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 11.531 min
MS$FOCUSED_ION: BASE_PEAK 331.2269
MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29251834
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052b-4920000000-063fc51a85a06b730b1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.63
81.0697 C6H9+ 1 81.0699 -2.62
83.049 C5H7O+ 1 83.0491 -2.06
85.0646 C5H9O+ 1 85.0648 -2.44
87.0439 C4H7O2+ 1 87.0441 -2.27
91.0541 C7H7+ 1 91.0542 -1.48
93.0698 C7H9+ 1 93.0699 -1.22
95.0491 C6H7O+ 1 95.0491 -0.01
95.0854 C7H11+ 1 95.0855 -1.62
97.0646 C6H9O+ 1 97.0648 -1.68
99.0803 C6H11O+ 1 99.0804 -1.06
105.0697 C8H9+ 1 105.0699 -1.59
107.0853 C8H11+ 1 107.0855 -2.14
109.0646 C7H9O+ 1 109.0648 -1.96
111.0802 C7H11O+ 1 111.0804 -2.61
117.0698 C9H9+ 1 117.0699 -0.93
119.0853 C9H11+ 1 119.0855 -2.06
121.0645 C8H9O+ 1 121.0648 -2.15
121.1009 C9H13+ 1 121.1012 -2.09
123.0802 C8H11O+ 1 123.0804 -2
131.0853 C10H11+ 1 131.0855 -1.6
133.101 C10H13+ 1 133.1012 -1.69
135.0803 C9H11O+ 1 135.0804 -1.27
135.1165 C10H15+ 1 135.1168 -2.23
137.0958 C9H13O+ 1 137.0961 -1.93
143.0853 C11H11+ 1 143.0855 -1.41
145.1009 C11H13+ 1 145.1012 -1.82
147.0803 C10H11O+ 1 147.0804 -1.01
147.1165 C11H15+ 1 147.1168 -1.9
149.096 C10H13O+ 1 149.0961 -0.9
149.1323 C11H17+ 1 149.1325 -1.06
151.1113 C10H15O+ 1 151.1117 -2.72
155.0852 C12H11+ 1 155.0855 -2.06
157.1009 C12H13+ 1 157.1012 -1.56
159.1166 C12H15+ 1 159.1168 -1.55
161.0957 C11H13O+ 1 161.0961 -2.44
161.1323 C12H17+ 1 161.1325 -1.36
163.1115 C11H15O+ 1 163.1117 -1.76
163.1479 C12H19+ 1 163.1481 -1.44
169.1009 C13H13+ 1 169.1012 -1.49
171.1165 C13H15+ 1 171.1168 -1.74
173.1322 C13H17+ 1 173.1325 -1.79
175.1115 C12H15O+ 1 175.1117 -1.36
175.1479 C13H19+ 1 175.1481 -1.5
177.1271 C12H17O+ 1 177.1274 -1.68
181.1011 C14H13+ 1 181.1012 -0.15
183.1165 C14H15+ 1 183.1168 -2.04
185.1322 C14H17+ 1 185.1325 -1.75
187.1114 C13H15O+ 1 187.1117 -2.07
187.1479 C14H19+ 1 187.1481 -1.14
189.127 C13H17O+ 1 189.1274 -1.86
189.1635 C14H21+ 1 189.1638 -1.26
191.1428 C13H19O+ 1 191.143 -1.18
195.1165 C15H15+ 1 195.1168 -1.71
197.1322 C15H17+ 1 197.1325 -1.6
199.1477 C15H19+ 1 199.1481 -2.09
201.1271 C14H17O+ 1 201.1274 -1.63
201.1634 C15H21+ 1 201.1638 -2.05
203.1428 C14H19O+ 1 203.143 -1.14
205.1583 C14H21O+ 1 205.1587 -1.84
209.1324 C16H17+ 1 209.1325 -0.28
211.1479 C16H19+ 1 211.1481 -1.12
213.1265 C15H17O+ 1 213.1274 -4.41
213.1633 C16H21+ 1 213.1638 -2.02
215.1428 C15H19O+ 1 215.143 -1.08
217.1586 C15H21O+ 1 217.1587 -0.42
223.1478 C17H19+ 1 223.1481 -1.29
225.1636 C17H21+ 1 225.1638 -0.99
227.143 C16H19O+ 1 227.143 0.01
227.1791 C17H23+ 1 227.1794 -1.24
229.1582 C16H21O+ 1 229.1587 -2.24
231.1743 C16H23O+ 1 231.1743 -0.29
235.1472 C18H19+ 1 235.1481 -3.87
237.1633 C18H21+ 1 237.1638 -1.82
239.1428 C17H19O+ 1 239.143 -0.86
241.1583 C17H21O+ 1 241.1587 -1.47
243.174 C17H23O+ 1 243.1743 -1.25
245.1899 C17H25O+ 1 245.19 -0.29
251.1793 C19H23+ 1 251.1794 -0.58
252.1866 C19H24+ 1 252.1873 -2.75
253.158 C18H21O+ 1 253.1587 -2.82
253.1948 C19H25+ 1 253.1951 -1.04
255.1739 C18H23O+ 1 255.1743 -1.59
259.1696 C17H23O2+ 1 259.1693 1.27
267.1733 C19H23O+ 1 267.1743 -4.01
267.2096 C20H27+ 1 267.2107 -4.38
269.1894 C19H25O+ 1 269.19 -2.04
270.1981 C19H26O+ 1 270.1978 0.97
271.2054 C19H27O+ 1 271.2056 -0.88
277.1945 C21H25+ 1 277.1951 -2.08
289.2158 C19H29O2+ 1 289.2162 -1.34
295.2053 C21H27O+ 1 295.2056 -1.23
313.2152 C21H29O2+ 1 313.2162 -3.12
331.2263 C21H31O3+ 1 331.2268 -1.48
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
79.054 23680.3 12
81.0697 55248.7 29
83.049 85002.9 45
85.0646 10021.1 5
87.0439 10401.8 5
91.0541 12901.7 6
93.0698 51401.1 27
95.0491 6249.6 3
95.0854 88807.6 47
97.0646 1875133.5 999
99.0803 15728.9 8
105.0697 49708.7 26
107.0853 65453.9 34
109.0646 1758531.8 936
111.0802 26786.3 14
117.0698 7668.5 4
119.0853 75830.1 40
121.0645 48093.3 25
121.1009 47036 25
123.0802 253883.8 135
131.0853 43675 23
133.101 70935.5 37
135.0803 39746.5 21
135.1165 34235.2 18
137.0958 76942 40
143.0853 37907.4 20
145.1009 139583.1 74
147.0803 17452.4 9
147.1165 102848.8 54
149.096 42244.4 22
149.1323 21704.7 11
151.1113 20389.8 10
155.0852 14857.7 7
157.1009 64028.4 34
159.1166 128854.6 68
161.0957 26809.6 14
161.1323 76012.7 40
163.1115 131870 70
163.1479 13484.3 7
169.1009 33551.3 17
171.1165 100291.2 53
173.1322 95050.7 50
175.1115 46409.2 24
175.1479 90025.7 47
177.1271 85674.1 45
181.1011 10939.7 5
183.1165 41077.2 21
185.1322 63797.8 33
187.1114 18884 10
187.1479 59749.9 31
189.127 51034 27
189.1635 20717 11
191.1428 20980.2 11
195.1165 20462.9 10
197.1322 50501.2 26
199.1477 73596.3 39
201.1271 21803.1 11
201.1634 14872.6 7
203.1428 32245.7 17
205.1583 43289.8 23
209.1324 20456.3 10
211.1479 60519.2 32
213.1265 9868.6 5
213.1633 63351.2 33
215.1428 18282.5 9
217.1586 33152 17
223.1478 12313.6 6
225.1636 28355.9 15
227.143 11847.4 6
227.1791 14727.7 7
229.1582 20576.8 10
231.1743 14059.7 7
235.1472 7906.8 4
237.1633 37295.2 19
239.1428 8477 4
241.1583 21668.8 11
243.174 17829.1 9
245.1899 5424.9 2
251.1793 24681.6 13
252.1866 16758.5 8
253.158 9073.2 4
253.1948 138790 73
255.1739 44469.3 23
259.1696 10263.8 5
267.1733 7231.6 3
267.2096 8392.1 4
269.1894 27460.3 14
270.1981 23991.3 12
271.2054 111708.5 59
277.1945 20201 10
289.2158 5956.8 3
295.2053 75310.8 40
313.2152 61342.6 32
331.2263 36018.1 19
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