ACCESSION: MSBNK-LCSB-LU065502
RECORD_TITLE: Hydroxyprogesterone caproate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 655
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10383
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10381
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Hydroxyprogesterone caproate
CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H40O4
CH$EXACT_MASS: 428.2927
CH$SMILES: CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O
CH$IUPAC: InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1
CH$LINK: CAS
630-56-8
CH$LINK: CHEBI
5812
CH$LINK: KEGG
C08148
CH$LINK: PUBCHEM
CID:169870
CH$LINK: INCHIKEY
DOMWKUIIPQCAJU-LJHIYBGHSA-N
CH$LINK: CHEMSPIDER
148552
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.791 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 429.2999
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3345795.875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-006t-5891000000-ab1e8395c41f943f1608
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.93
69.0699 C5H9+ 1 69.0699 0.45
71.0855 C5H11+ 1 71.0855 -0.9
79.0543 C6H7+ 1 79.0542 0.37
81.07 C6H9+ 1 81.0699 1.05
83.0491 C5H7O+ 1 83.0491 -0.33
83.0855 C6H11+ 1 83.0855 -0.25
85.0649 C5H9O+ 1 85.0648 1.18
93.0699 C7H9+ 1 93.0699 -0.19
95.0855 C7H11+ 1 95.0855 0.01
97.0648 C6H9O+ 1 97.0648 -0.01
99.0804 C6H11O+ 1 99.0804 -0.26
105.07 C8H9+ 1 105.0699 0.72
107.0855 C8H11+ 1 107.0855 0.07
109.0648 C7H9O+ 1 109.0648 0
111.0804 C7H11O+ 1 111.0804 -0.34
119.0855 C9H11+ 1 119.0855 -0.07
121.0647 C8H9O+ 1 121.0648 -0.5
121.1012 C9H13+ 1 121.1012 -0.06
123.0804 C8H11O+ 1 123.0804 -0.55
129.0701 C10H9+ 1 129.0699 1.51
131.0854 C10H11+ 1 131.0855 -1.03
133.1011 C10H13+ 1 133.1012 -0.63
135.0804 C9H11O+ 1 135.0804 -0.52
135.1168 C10H15+ 1 135.1168 -0.47
137.0961 C9H13O+ 1 137.0961 -0.24
143.0857 C11H11+ 1 143.0855 0.87
145.1011 C11H13+ 1 145.1012 -0.26
147.0805 C10H11O+ 1 147.0804 0.56
147.1168 C11H15+ 1 147.1168 -0.12
149.096 C10H13O+ 1 149.0961 -0.84
149.1326 C11H17+ 1 149.1325 1.15
151.1118 C10H15O+ 1 151.1117 0.22
155.0856 C12H11+ 1 155.0855 0.23
157.1011 C12H13+ 1 157.1012 -0.8
159.1168 C12H15+ 1 159.1168 -0.07
161.0961 C11H13O+ 1 161.0961 -0.17
161.1323 C12H17+ 1 161.1325 -1.08
163.1116 C11H15O+ 1 163.1117 -0.88
163.1479 C12H19+ 1 163.1481 -1.68
169.1012 C13H13+ 1 169.1012 -0.08
171.1168 C13H15+ 1 171.1168 -0.13
173.096 C12H13O+ 1 173.0961 -0.49
173.1325 C13H17+ 1 173.1325 0.08
175.1116 C12H15O+ 1 175.1117 -0.72
175.1481 C13H19+ 1 175.1481 -0.24
177.1273 C12H17O+ 1 177.1274 -0.42
181.1012 C14H13+ 1 181.1012 0.19
183.1168 C14H15+ 1 183.1168 -0.28
185.1324 C14H17+ 1 185.1325 -0.16
187.1116 C13H15O+ 1 187.1117 -0.89
187.1482 C14H19+ 1 187.1481 0.13
189.1272 C13H17O+ 1 189.1274 -1.16
189.1634 C14H21+ 1 189.1638 -1.77
191.1432 C13H19O+ 1 191.143 0.65
195.1169 C15H15+ 1 195.1168 0.29
197.1326 C15H17+ 1 197.1325 0.72
199.1116 C14H15O+ 1 199.1117 -0.8
199.148 C15H19+ 1 199.1481 -0.69
201.1273 C14H17O+ 1 201.1274 -0.21
201.1642 C15H21+ 1 201.1638 2.09
203.1428 C14H19O+ 1 203.143 -1.06
205.1587 C14H21O+ 1 205.1587 0.27
207.1168 C16H15+ 1 207.1168 -0.1
209.1323 C16H17+ 1 209.1325 -0.78
211.1481 C16H19+ 1 211.1481 -0.07
213.1277 C15H17O+ 1 213.1274 1.46
213.1637 C16H21+ 1 213.1638 -0.58
215.1429 C15H19O+ 1 215.143 -0.7
217.1586 C15H21O+ 1 217.1587 -0.63
221.1326 C17H17+ 1 221.1325 0.47
223.1483 C17H19+ 1 223.1481 0.79
225.1274 C16H17O+ 1 225.1274 0.2
225.1637 C17H21+ 1 225.1638 -0.51
227.1432 C16H19O+ 1 227.143 0.59
227.1792 C17H23+ 1 227.1794 -1.13
228.0765 C14H12O3+ 1 228.0781 -6.94
229.1588 C16H21O+ 1 229.1587 0.57
231.1744 C16H23O+ 1 231.1743 0.15
235.1484 C18H19+ 1 235.1481 1.12
237.1636 C18H21+ 1 237.1638 -0.77
239.143 C17H19O+ 1 239.143 -0.05
241.1585 C17H21O+ 1 241.1587 -0.76
243.1751 C17H23O+ 1 243.1743 3
249.1642 C19H21+ 1 249.1638 1.85
251.1797 C19H23+ 1 251.1794 1.09
252.1875 C19H24+ 1 252.1873 0.93
253.195 C19H25+ 1 253.1951 -0.32
255.1742 C18H23O+ 1 255.1743 -0.42
269.1899 C19H25O+ 1 269.19 -0.19
270.1982 C19H26O+ 1 270.1978 1.24
271.2056 C19H27O+ 1 271.2056 -0.26
277.1951 C21H25+ 1 277.1951 0.15
295.2056 C21H27O+ 1 295.2056 -0.16
313.2162 C21H29O2+ 1 313.2162 -0.17
387.289 C25H39O3+ 1 387.2894 -0.92
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
67.0542 2569.1 4
69.0699 3739 7
71.0855 147795.3 280
79.0543 5634 10
81.07 17485.3 33
83.0491 62144.5 117
83.0855 4423.5 8
85.0649 8093.8 15
93.0699 13124.1 24
95.0855 57518.2 109
97.0648 426183.3 808
99.0804 195323.5 370
105.07 12495.2 23
107.0855 17636.9 33
109.0648 317773.5 602
111.0804 47334.2 89
119.0855 24987.1 47
121.0647 19932.6 37
121.1012 20150.3 38
123.0804 57536.3 109
129.0701 3153.9 5
131.0854 15630.3 29
133.1011 23827.7 45
135.0804 5376.3 10
135.1168 18285.9 34
137.0961 12757.1 24
143.0857 20319.4 38
145.1011 79421.8 150
147.0805 6994.2 13
147.1168 50396.6 95
149.096 13876.7 26
149.1326 12396.9 23
151.1118 6371.6 12
155.0856 9594.2 18
157.1011 22801.2 43
159.1168 53783.9 102
161.0961 16812.7 31
161.1323 24350.7 46
163.1116 39324.5 74
163.1479 15882.8 30
169.1012 22888.8 43
171.1168 83321.4 158
173.096 11263.1 21
173.1325 56300.4 106
175.1116 25231.5 47
175.1481 89350.4 169
177.1273 34794 66
181.1012 4278.5 8
183.1168 23372.8 44
185.1324 39324.4 74
187.1116 15846.8 30
187.1482 57903.4 109
189.1272 22267.4 42
189.1634 18468.1 35
191.1432 10243.7 19
195.1169 12860 24
197.1326 36085.4 68
199.1116 4897 9
199.148 36988.3 70
201.1273 13997.7 26
201.1642 6166.9 11
203.1428 20251 38
205.1587 66952.9 127
207.1168 6669 12
209.1323 11954.4 22
211.1481 49683.7 94
213.1277 17412.5 33
213.1637 71395.9 135
215.1429 12177.7 23
217.1586 23473 44
221.1326 9320.1 17
223.1483 9094.4 17
225.1274 6361.8 12
225.1637 14707.9 27
227.1432 8381.9 15
227.1792 2820.4 5
228.0765 12845.6 24
229.1588 20088.8 38
231.1744 36231.4 68
235.1484 10087.4 19
237.1636 35290.8 66
239.143 13266.2 25
241.1585 6662.3 12
243.1751 5523.7 10
249.1642 4686.3 8
251.1797 26622.4 50
252.1875 21830.1 41
253.195 247468.6 469
255.1742 34195.2 64
269.1899 94286.6 178
270.1982 31093.7 58
271.2056 526617.2 999
277.1951 38466.1 72
295.2056 167151.6 317
313.2162 328098.6 622
387.289 3825.3 7
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