ACCESSION: MSBNK-UFZ-WANA2810155BE0PH
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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: splash10-0a4j-4900000000-099949ead0bc0cb645dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -3.21
81.0696 C6H9+ 1 81.0699 -3
83.0489 C5H7O+ 1 83.0491 -2.98
85.0647 C5H9O+ 1 85.0648 -0.73
87.0439 C4H7O2+ 1 87.0441 -2.36
91.0541 C7H7+ 1 91.0542 -1.48
93.0697 C7H9+ 1 93.0699 -2.36
95.049 C6H7O+ 1 95.0491 -1.05
95.0853 C7H11+ 1 95.0855 -2.34
97.0645 C6H9O+ 1 97.0648 -2.63
99.0801 C6H11O+ 1 99.0804 -2.98
105.0696 C8H9+ 1 105.0699 -2.6
107.0852 C8H11+ 1 107.0855 -2.71
109.0645 C7H9O+ 1 109.0648 -2.94
111.0802 C7H11O+ 1 111.0804 -2.61
117.0694 C9H9+ 1 117.0699 -3.86
119.0852 C9H11+ 1 119.0855 -3.02
121.0645 C8H9O+ 1 121.0648 -2.59
121.1009 C9H13+ 1 121.1012 -2.53
123.0801 C8H11O+ 1 123.0804 -3.05
131.0852 C10H11+ 1 131.0855 -2.77
133.1008 C10H13+ 1 133.1012 -2.5
135.0801 C9H11O+ 1 135.0804 -2.85
135.1165 C10H15+ 1 135.1168 -2.46
137.0957 C9H13O+ 1 137.0961 -3.15
143.0851 C11H11+ 1 143.0855 -3.12
145.1008 C11H13+ 1 145.1012 -2.55
147.0801 C10H11O+ 1 147.0804 -2.36
147.1164 C11H15+ 1 147.1168 -2.94
149.0957 C10H13O+ 1 149.0961 -2.95
149.1319 C11H17+ 1 149.1325 -3.62
151.1116 C10H15O+ 1 151.1117 -0.9
155.085 C12H11+ 1 155.0855 -3.53
157.1008 C12H13+ 1 157.1012 -2.53
159.1164 C12H15+ 1 159.1168 -2.7
161.096 C11H13O+ 1 161.0961 -0.45
161.132 C12H17+ 1 161.1325 -2.78
163.1113 C11H15O+ 1 163.1117 -2.7
163.1483 C12H19+ 1 163.1481 1.18
169.1006 C13H13+ 1 169.1012 -3.3
171.1164 C13H15+ 1 171.1168 -2.54
173.0955 C12H13O+ 1 173.0961 -3.68
173.1321 C13H17+ 1 173.1325 -2.14
175.1113 C12H15O+ 1 175.1117 -2.58
175.1477 C13H19+ 1 175.1481 -2.28
177.1269 C12H17O+ 1 177.1274 -2.62
183.1163 C14H15+ 1 183.1168 -2.71
185.1321 C14H17+ 1 185.1325 -2.25
187.1112 C13H15O+ 1 187.1117 -3.05
187.1478 C14H19+ 1 187.1481 -1.63
189.1271 C13H17O+ 1 189.1274 -1.62
189.1632 C14H21+ 1 189.1638 -2.8
191.1426 C13H19O+ 1 191.143 -2.14
195.1169 C15H15+ 1 195.1168 0.32
197.1321 C15H17+ 1 197.1325 -1.83
199.1476 C15H19+ 1 199.1481 -2.63
201.1267 C14H17O+ 1 201.1274 -3.6
201.1635 C15H21+ 1 201.1638 -1.6
203.1425 C14H19O+ 1 203.143 -2.49
205.1578 C14H21O+ 1 205.1587 -4.15
209.1318 C16H17+ 1 209.1325 -3.19
211.1477 C16H19+ 1 211.1481 -1.91
213.127 C15H17O+ 1 213.1274 -1.98
213.1634 C16H21+ 1 213.1638 -1.59
215.1429 C15H19O+ 1 215.143 -0.73
217.1586 C15H21O+ 1 217.1587 -0.28
223.1476 C17H19+ 1 223.1481 -2.32
225.163 C17H21+ 1 225.1638 -3.43
227.1792 C17H23+ 1 227.1794 -0.9
229.1578 C16H21O+ 1 229.1587 -3.77
237.1631 C18H21+ 1 237.1638 -2.92
241.159 C17H21O+ 1 241.1587 1.32
251.1788 C19H23+ 1 251.1794 -2.47
253.1945 C19H25+ 1 253.1951 -2.25
255.174 C18H23O+ 1 255.1743 -1.35
270.1981 C19H26O+ 1 270.1978 0.97
271.2051 C19H27O+ 1 271.2056 -1.9
277.1944 C21H25+ 1 277.1951 -2.52
295.205 C21H27O+ 1 295.2056 -2.16
313.2148 C21H29O2+ 1 313.2162 -4.48
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
79.054 34584.5 24
81.0696 71884.2 50
83.0489 71247.3 50
85.0647 5274 3
87.0439 6986.9 4
91.0541 16109.9 11
93.0697 60471.4 42
95.049 6617.6 4
95.0853 82531.7 58
97.0645 1362543.8 964
99.0801 7375.2 5
105.0696 59703.8 42
107.0852 65461.2 46
109.0645 1410578.4 999
111.0802 22408.6 15
117.0694 13549.1 9
119.0852 76762.8 54
121.0645 38165.4 27
121.1009 37855.2 26
123.0801 226777.7 160
131.0852 46048.8 32
133.1008 64849.2 45
135.0801 23192.3 16
135.1165 27101.5 19
137.0957 41341.5 29
143.0851 39551.9 28
145.1008 123955.1 87
147.0801 12694.7 8
147.1164 81149.5 57
149.0957 28824.6 20
149.1319 14299.4 10
151.1116 5110.7 3
155.085 8264.8 5
157.1008 58349 41
159.1164 96340.3 68
161.096 11213.2 7
161.132 49163.4 34
163.1113 78558.3 55
163.1483 11255.1 7
169.1006 27891.7 19
171.1164 59156.4 41
173.0955 4967.8 3
173.1321 49413.6 34
175.1113 23582.2 16
175.1477 49980.1 35
177.1269 40374.6 28
183.1163 30279.2 21
185.1321 41516.5 29
187.1112 8480.1 6
187.1478 30994.1 21
189.1271 24143.7 17
189.1632 5665.4 4
191.1426 6424.6 4
195.1169 9375.6 6
197.1321 35176.4 24
199.1476 37031.7 26
201.1267 11806.2 8
201.1635 11610.1 8
203.1425 8442.2 5
205.1578 8079.8 5
209.1318 9103.5 6
211.1477 33207.6 23
213.127 4910.6 3
213.1634 32462.4 22
215.1429 7703.6 5
217.1586 7924 5
223.1476 7203.8 5
225.163 12689.4 8
227.1792 7508.8 5
229.1578 9274.6 6
237.1631 20057 14
241.159 6492.5 4
251.1788 9020.9 6
253.1945 42191.3 29
255.174 11382 8
270.1981 8062.8 5
271.2051 17226.4 12
277.1944 5080.4 3
295.205 9035.5 6
313.2148 3567 2
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