ACCESSION: MSBNK-UFZ-WANA281011C9CFPH
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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-5941000000-0901ab25b41eb093886a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0696 C6H9+ 1 81.0699 -3
83.0489 C5H7O+ 1 83.0491 -3.34
85.0645 C5H9O+ 1 85.0648 -3.6
93.0696 C7H9+ 1 93.0699 -2.61
95.0853 C7H11+ 1 95.0855 -2.58
97.0645 C6H9O+ 1 97.0648 -2.86
99.0801 C6H11O+ 1 99.0804 -3.67
105.0696 C8H9+ 1 105.0699 -2.68
107.0852 C8H11+ 1 107.0855 -3.21
109.0644 C7H9O+ 1 109.0648 -3.15
111.0799 C7H11O+ 1 111.0804 -4.53
119.0853 C9H11+ 1 119.0855 -2
121.0644 C8H9O+ 1 121.0648 -3.34
121.1008 C9H13+ 1 121.1012 -2.79
123.0801 C8H11O+ 1 123.0804 -3.11
131.0852 C10H11+ 1 131.0855 -2.77
133.1009 C10H13+ 1 133.1012 -2.27
135.0799 C9H11O+ 1 135.0804 -3.64
135.1164 C10H15+ 1 135.1168 -3.36
137.0957 C9H13O+ 1 137.0961 -2.82
143.0852 C11H11+ 1 143.0855 -2.48
145.1007 C11H13+ 1 145.1012 -3.08
147.0805 C10H11O+ 1 147.0804 0.44
147.1163 C11H15+ 1 147.1168 -3.46
149.0957 C10H13O+ 1 149.0961 -2.64
149.132 C11H17+ 1 149.1325 -3.11
151.1111 C10H15O+ 1 151.1117 -4.53
155.0852 C12H11+ 1 155.0855 -2.16
157.101 C12H13+ 1 157.1012 -1.37
159.1164 C12H15+ 1 159.1168 -2.99
161.0954 C11H13O+ 1 161.0961 -4.14
161.132 C12H17+ 1 161.1325 -2.78
163.1113 C11H15O+ 1 163.1117 -2.79
163.1476 C12H19+ 1 163.1481 -3.03
169.1007 C13H13+ 1 169.1012 -2.58
171.1162 C13H15+ 1 171.1168 -3.43
173.1321 C13H17+ 1 173.1325 -2.23
175.1113 C12H15O+ 1 175.1117 -2.32
175.1477 C13H19+ 1 175.1481 -2.72
177.1269 C12H17O+ 1 177.1274 -2.88
181.1008 C14H13+ 1 181.1012 -2.09
183.1166 C14H15+ 1 183.1168 -1.29
185.1322 C14H17+ 1 185.1325 -1.59
187.1111 C13H15O+ 1 187.1117 -3.54
187.1476 C14H19+ 1 187.1481 -2.69
189.1271 C13H17O+ 1 189.1274 -1.78
189.163 C14H21+ 1 189.1638 -3.93
191.1427 C13H19O+ 1 191.143 -1.58
195.1159 C15H15+ 1 195.1168 -5
197.132 C15H17+ 1 197.1325 -2.21
199.1477 C15H19+ 1 199.1481 -2.02
201.127 C14H17O+ 1 201.1274 -1.93
201.1636 C15H21+ 1 201.1638 -0.91
203.1427 C14H19O+ 1 203.143 -1.89
203.1794 C15H23+ 1 203.1794 -0.28
205.1581 C14H21O+ 1 205.1587 -3.03
209.1316 C16H17+ 1 209.1325 -4.22
211.1477 C16H19+ 1 211.1481 -2.2
213.1264 C15H17O+ 1 213.1274 -4.55
213.1635 C16H21+ 1 213.1638 -1.51
215.1424 C15H19O+ 1 215.143 -2.86
217.1581 C15H21O+ 1 217.1587 -2.95
223.1476 C17H19+ 1 223.1481 -2.38
225.1629 C17H21+ 1 225.1638 -3.97
227.1424 C16H19O+ 1 227.143 -2.68
227.1786 C17H23+ 1 227.1794 -3.86
229.1583 C16H21O+ 1 229.1587 -1.77
231.1739 C16H23O+ 1 231.1743 -2
235.1476 C18H19+ 1 235.1481 -2.24
237.1632 C18H21+ 1 237.1638 -2.53
239.1425 C17H19O+ 1 239.143 -2.45
241.1579 C17H21O+ 1 241.1587 -3.36
243.1736 C17H23O+ 1 243.1743 -3.19
245.1895 C17H25O+ 1 245.19 -1.91
251.1797 C19H23+ 1 251.1794 1
252.187 C19H24+ 1 252.1873 -0.88
253.1944 C19H25+ 1 253.1951 -2.73
255.1737 C18H23O+ 1 255.1743 -2.42
259.1683 C17H23O2+ 1 259.1693 -3.56
267.1734 C19H23O+ 1 267.1743 -3.66
269.1892 C19H25O+ 1 269.19 -2.94
270.1972 C19H26O+ 1 270.1978 -2.3
271.2049 C19H27O+ 1 271.2056 -2.91
277.1947 C21H25+ 1 277.1951 -1.42
285.2199 C20H29O+ 1 285.2213 -4.94
289.2154 C19H29O2+ 1 289.2162 -2.72
295.2049 C21H27O+ 1 295.2056 -2.57
313.2152 C21H29O2+ 1 313.2162 -3.12
331.2257 C21H31O3+ 1 331.2268 -3.23
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
81.0696 34867.1 14
83.0489 109295.5 44
85.0645 27937.9 11
93.0696 40736.7 16
95.0853 81611.5 33
97.0645 2438469.2 999
99.0801 23604.2 9
105.0696 34354.2 14
107.0852 48011.4 19
109.0644 1981743.6 811
111.0799 25662.2 10
119.0853 64409.7 26
121.0644 44109.4 18
121.1008 42936.4 17
123.0801 214946.7 88
131.0852 26908.8 11
133.1009 54395.8 22
135.0799 43393.6 17
135.1164 44502.2 18
137.0957 117085.6 47
143.0852 41843.2 17
145.1007 143948.8 58
147.0805 17540.5 7
147.1163 87387.4 35
149.0957 52364.8 21
149.132 23236.7 9
151.1111 23710.9 9
155.0852 11048.5 4
157.101 53603.1 21
159.1164 132793.1 54
161.0954 30367.8 12
161.132 88494.5 36
163.1113 220123.6 90
163.1476 27614.3 11
169.1007 41373.4 16
171.1162 106841.6 43
173.1321 107335.9 43
175.1113 80331.9 32
175.1477 99832.6 40
177.1269 157960.2 64
181.1008 13294.7 5
183.1166 36125.1 14
185.1322 80268.6 32
187.1111 34943 14
187.1476 83678.5 34
189.1271 60371.6 24
189.163 22410.8 9
191.1427 42570 17
195.1159 24024.6 9
197.132 56025.2 22
199.1477 94239.3 38
201.127 26315.1 10
201.1636 13550.3 5
203.1427 65096.4 26
203.1794 9747.5 3
205.1581 126895.1 51
209.1316 19253.2 7
211.1477 83262 34
213.1264 22077.2 9
213.1635 99498.3 40
215.1424 41273.2 16
217.1581 94273.2 38
223.1476 19540.5 8
225.1629 42338.9 17
227.1424 17252.8 7
227.1786 27695.8 11
229.1583 62474.2 25
231.1739 58334.7 23
235.1476 17731.2 7
237.1632 59070.7 24
239.1425 19486.7 7
241.1579 35729.3 14
243.1736 41161 16
245.1895 20813.9 8
251.1797 29782.7 12
252.187 16198.2 6
253.1944 333451.6 136
255.1737 84797.6 34
259.1683 32115.1 13
267.1734 20713.8 8
269.1892 72894 29
270.1972 32959.9 13
271.2049 368364.7 150
277.1947 74362.6 30
285.2199 16773.8 6
289.2154 33486.1 13
295.2049 297713.3 121
313.2152 412889.6 169
331.2257 646236.7 264
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