ACCESSION: MSBNK-Antwerp_Univ-METOX_N108706_F638
RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1087
CH$NAME: Progesterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.2246
CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-83-0
CH$LINK: CHEBI
17026
CH$LINK: KEGG
D00066
CH$LINK: LIPIDMAPS
LMST02030159
CH$LINK: PUBCHEM
CID:5994
CH$LINK: INCHIKEY
RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: CHEMSPIDER
5773
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1642
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 315.2323
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 533910
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-066s-7948000000-3ae806cf2c0a76286be0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0493 C4H7O+ 1 71.0491 1.75
79.0545 C6H7+ 1 79.0542 2.99
81.0705 C6H9+ 1 81.0699 7.33
83.0484 C5H7O+ 1 83.0491 -8.97
83.0839 C6H11+ 1 83.0855 -19.39
85.0646 C5H9O+ 1 85.0648 -2.8
91.055 C7H7+ 1 91.0542 8.18
93.0701 C7H9+ 1 93.0699 2.73
95.0487 C6H7O+ 1 95.0491 -4.19
95.0849 C7H11+ 1 95.0855 -6.84
97.0648 C6H9O+ 1 97.0648 -0.38
99.0788 C6H11O+ 1 99.0804 -16.96
105.0702 C8H9+ 1 105.0699 3.02
107.051 C7H7O+ 1 107.0491 17.28
107.0858 C8H11+ 1 107.0855 2.23
109.0645 C7H9O+ 1 109.0648 -2.32
111.0784 C7H11O+ 1 111.0804 -18.77
113.0979 C7H13O+ 1 113.0961 15.95
117.0679 C9H9+ 1 117.0699 -16.83
119.0846 C9H11+ 1 119.0855 -8.13
121.0655 C8H9O+ 1 121.0648 5.68
121.0999 C9H13+ 1 121.1012 -10.16
123.0801 C8H11O+ 1 123.0804 -2.6
123.1175 C9H15+ 1 123.1168 5.63
127.0732 C7H11O2+ 1 127.0754 -17.02
129.0685 C10H9+ 1 129.0699 -10.98
131.0846 C10H11+ 1 131.0855 -6.98
132.0556 C9H8O+ 1 132.057 -10.71
133.101 C10H13+ 1 133.1012 -1.17
135.1171 C10H15+ 1 135.1168 2.23
137.0956 C9H13O+ 1 137.0961 -3.71
143.0863 C11H11+ 1 143.0855 5.43
145.1004 C11H13+ 1 145.1012 -5.48
147.1168 C11H15+ 1 147.1168 -0.27
149.0943 C10H13O+ 1 149.0961 -11.92
149.1321 C11H17+ 1 149.1325 -2.69
151.108 C10H15O+ 1 151.1117 -24.89
157.0996 C12H13+ 1 157.1012 -10.19
158.1052 C12H14+ 1 158.109 -23.79
159.1164 C12H15+ 1 159.1168 -2.52
161.096 C11H13O+ 1 161.0961 -0.32
161.1327 C12H17+ 1 161.1325 1.55
163.1115 C11H15O+ 1 163.1117 -1.55
163.1453 C12H19+ 1 163.1481 -17.61
165.1253 C11H17O+ 1 165.1274 -12.68
167.083 C13H11+ 1 167.0855 -15.35
167.1098 C10H15O2+ 1 167.1067 18.69
169.0979 C13H13+ 1 169.1012 -19.33
171.1168 C13H15+ 1 171.1168 -0.17
173.0953 C12H13O+ 1 173.0961 -4.65
173.1322 C13H17+ 1 173.1325 -1.38
175.1129 C12H15O+ 1 175.1117 6.73
175.1461 C13H19+ 1 175.1481 -11.69
177.1282 C12H17O+ 1 177.1274 4.65
179.1392 C12H19O+ 1 179.143 -21.47
183.1153 C14H15+ 1 183.1168 -8.52
185.133 C14H17+ 1 185.1325 3.06
187.1101 C13H15O+ 1 187.1117 -8.8
187.1481 C14H19+ 1 187.1481 -0.21
188.1527 C14H20+ 1 188.156 -17.15
189.1269 C13H17O+ 1 189.1274 -2.43
189.1633 C14H21+ 1 189.1638 -2.52
191.1422 C13H19O+ 1 191.143 -4.53
195.1159 C15H15+ 1 195.1168 -4.84
197.13 C15H17+ 1 197.1325 -12.57
199.1492 C15H19+ 1 199.1481 5.19
201.1288 C14H17O+ 1 201.1274 7.16
201.1635 C15H21+ 1 201.1638 -1.29
203.1417 C14H19O+ 1 203.143 -6.83
205.1594 C14H21O+ 1 205.1587 3.43
209.1331 C16H17+ 1 209.1325 2.96
211.1481 C16H19+ 1 211.1481 0.02
213.1615 C16H21+ 1 213.1638 -10.7
215.1443 C15H19O+ 1 215.143 5.95
215.1807 C16H23+ 1 215.1794 5.98
216.1837 C16H24+ 1 216.1873 -16.26
217.1897 C16H25+ 1 217.1951 -24.78
223.146 C17H19+ 1 223.1481 -9.74
224.1532 C17H20+ 1 224.156 -12.13
225.1628 C17H21+ 1 225.1638 -4.55
227.1401 C16H19O+ 1 227.143 -12.76
227.1793 C17H23+ 1 227.1794 -0.63
228.1817 C17H24+ 1 228.1873 -24.18
229.1599 C16H21O+ 1 229.1587 5.34
229.1926 C17H25+ 1 229.1951 -11.01
231.1729 C16H23O+ 1 231.1743 -6.12
233.1896 C16H25O+ 1 233.19 -1.81
235.1715 C15H23O2+ 1 235.1693 9.33
237.1615 C18H21+ 1 237.1638 -9.48
239.1793 C18H23+ 1 239.1794 -0.73
240.1921 C18H24+ 1 240.1873 20.38
241.1564 C17H21O+ 1 241.1587 -9.54
245.1919 C17H25O+ 1 245.19 7.97
246.193 C17H26O+ 1 246.1978 -19.75
250.1685 C19H22+ 1 250.1716 -12.21
251.1778 C19H23+ 1 251.1794 -6.35
253.1957 C19H25+ 1 253.1951 2.54
255.2106 C19H27+ 1 255.2107 -0.67
257.1879 C18H25O+ 1 257.19 -8.14
269.1868 C19H25O+ 1 269.19 -11.7
269.2295 C20H29+ 1 269.2264 11.76
271.2038 C19H27O+ 1 271.2056 -6.8
273.2212 C19H29O+ 1 273.2213 -0.18
279.2108 C21H27+ 1 279.2107 0.33
280.2131 C21H28+ 1 280.2186 -19.52
297.2203 C21H29O+ 1 297.2213 -3.39
298.2225 C21H30O+ 1 298.2291 -22.15
315.2322 C21H31O2+ 1 315.2319 0.97
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
71.0493 132.8 3
79.0545 1533.1 36
81.0705 595.2 14
83.0484 1072.1 25
83.0839 69.3 1
85.0646 1050.2 24
91.055 395.4 9
93.0701 196.1 4
95.0487 215.2 5
95.0849 438.4 10
97.0648 30246.3 713
99.0788 128.3 3
105.0702 145.4 3
107.051 185.7 4
107.0858 1378 32
109.0645 22035.4 519
111.0784 151 3
113.0979 75.6 1
117.0679 275.4 6
119.0846 755.2 17
121.0655 414.9 9
121.0999 1130.7 26
123.0801 1858.6 43
123.1175 282.1 6
127.0732 112 2
129.0685 79.9 1
131.0846 442.6 10
132.0556 56.3 1
133.101 642.3 15
135.1171 784.4 18
137.0956 390.5 9
143.0863 241.8 5
145.1004 1074.3 25
147.1168 848.5 20
149.0943 483 11
149.1321 429.2 10
151.108 107.1 2
157.0996 382.8 9
158.1052 154.2 3
159.1164 1306.4 30
161.096 143.7 3
161.1327 407.8 9
163.1115 682.6 16
163.1453 72.8 1
165.1253 78.2 1
167.083 70 1
167.1098 154 3
169.0979 144.3 3
171.1168 831.6 19
173.0953 95.1 2
173.1322 1077.8 25
175.1129 239 5
175.1461 84.1 1
177.1282 486.2 11
179.1392 241.4 5
183.1153 362 8
185.133 252.2 5
187.1101 107.4 2
187.1481 259.2 6
188.1527 83.8 1
189.1269 465.7 10
189.1633 154.4 3
191.1422 390 9
195.1159 99.9 2
197.13 130 3
199.1492 651.5 15
201.1288 268.8 6
201.1635 831.5 19
203.1417 318.5 7
205.1594 214.8 5
209.1331 202.1 4
211.1481 96 2
213.1615 416.8 9
215.1443 580.7 13
215.1807 791.3 18
216.1837 111 2
217.1897 265.6 6
223.146 408.6 9
224.1532 87.3 2
225.1628 117 2
227.1401 218.7 5
227.1793 574.4 13
228.1817 72.2 1
229.1599 452.2 10
229.1926 118 2
231.1729 313 7
233.1896 181.3 4
235.1715 51.8 1
237.1615 107 2
239.1793 1197 28
240.1921 71.6 1
241.1564 622.5 14
245.1919 250.7 5
246.193 118 2
250.1685 271.1 6
251.1778 161.4 3
253.1957 202.2 4
255.2106 1261.6 29
257.1879 223.3 5
269.1868 170.7 4
269.2295 256.3 6
271.2038 122.6 2
273.2212 602.4 14
279.2108 1483.5 34
280.2131 342.2 8
297.2203 6247 147
298.2225 218.3 5
315.2322 42364.4 999
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