ACCESSION: MSBNK-LCSB-LU065503
RECORD_TITLE: Hydroxyprogesterone caproate; LC-ESI-QFT; MS2; CE: 45; 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 10375
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10374
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 3941807.328125
MS$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$SPLASH: splash10-0592-4920000000-4a35a7a8ee23a9827ecc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.2
55.0178 C3H3O+ 1 55.0178 -0.44
55.0542 C4H7+ 1 55.0542 0.38
59.049 C3H7O+ 1 59.0491 -1.6
67.0542 C5H7+ 1 67.0542 -1.04
69.0698 C5H9+ 1 69.0699 -0.66
71.0855 C5H11+ 1 71.0855 -0.47
79.0542 C6H7+ 1 79.0542 -0.11
81.0698 C6H9+ 1 81.0699 -0.36
83.0491 C5H7O+ 1 83.0491 0.03
83.0855 C6H11+ 1 83.0855 -0.62
85.0648 C5H9O+ 1 85.0648 0.2
91.0542 C7H7+ 1 91.0542 -0.74
93.0699 C7H9+ 1 93.0699 0.39
95.0492 C6H7O+ 1 95.0491 0.18
95.0855 C7H11+ 1 95.0855 0.17
97.0648 C6H9O+ 1 97.0648 0.23
99.0805 C6H11O+ 1 99.0804 0.35
105.0698 C8H9+ 1 105.0699 -0.37
107.0491 C7H7O+ 1 107.0491 -0.14
107.0855 C8H11+ 1 107.0855 -0.36
109.0648 C7H9O+ 1 109.0648 0.14
111.0805 C7H11O+ 1 111.0804 0.21
117.07 C9H9+ 1 117.0699 0.9
119.0855 C9H11+ 1 119.0855 0.12
121.0648 C8H9O+ 1 121.0648 -0.25
121.1012 C9H13+ 1 121.1012 -0.06
123.0804 C8H11O+ 1 123.0804 0.01
129.07 C10H9+ 1 129.0699 0.8
131.0855 C10H11+ 1 131.0855 -0.1
133.0645 C9H9O+ 1 133.0648 -1.83
133.1012 C10H13+ 1 133.1012 0.17
135.0803 C9H11O+ 1 135.0804 -1.31
135.1168 C10H15+ 1 135.1168 -0.24
137.0963 C9H13O+ 1 137.0961 1.65
141.0698 C11H9+ 1 141.0699 -0.78
143.0856 C11H11+ 1 143.0855 0.55
145.1012 C11H13+ 1 145.1012 0.05
147.0803 C10H11O+ 1 147.0804 -0.99
147.1168 C11H15+ 1 147.1168 -0.12
149.0961 C10H13O+ 1 149.0961 0.18
149.1327 C11H17+ 1 149.1325 1.66
151.1117 C10H15O+ 1 151.1117 -0.49
155.0856 C12H11+ 1 155.0855 0.33
156.0928 C12H12+ 1 156.0934 -3.27
157.1012 C12H13+ 1 157.1012 0.17
159.1168 C12H15+ 1 159.1168 0.12
160.1245 C12H16+ 1 160.1247 -0.91
161.0959 C11H13O+ 1 161.0961 -1.02
161.1325 C12H17+ 1 161.1325 0.06
163.1117 C11H15O+ 1 163.1117 -0.32
163.1482 C12H19+ 1 163.1481 0.28
167.0857 C13H11+ 1 167.0855 1.07
169.1012 C13H13+ 1 169.1012 0.01
170.1087 C13H14+ 1 170.109 -1.95
171.1168 C13H15+ 1 171.1168 -0.05
173.0959 C12H13O+ 1 173.0961 -1.11
173.1326 C13H17+ 1 173.1325 0.43
175.1117 C12H15O+ 1 175.1117 -0.02
175.1482 C13H19+ 1 175.1481 0.28
177.1273 C12H17O+ 1 177.1274 -0.25
181.101 C14H13+ 1 181.1012 -0.82
182.1089 C14H14+ 1 182.109 -0.72
183.1168 C14H15+ 1 183.1168 -0.03
184.1247 C14H16+ 1 184.1247 0.07
185.1326 C14H17+ 1 185.1325 0.59
187.1114 C13H15O+ 1 187.1117 -1.7
187.1481 C14H19+ 1 187.1481 -0.04
189.1277 C13H17O+ 1 189.1274 1.42
189.1637 C14H21+ 1 189.1638 -0.4
195.117 C15H15+ 1 195.1168 0.68
196.1242 C15H16+ 1 196.1247 -2.49
197.1325 C15H17+ 1 197.1325 0.26
198.1398 C15H18+ 1 198.1403 -2.49
199.1116 C14H15O+ 1 199.1117 -0.88
199.148 C15H19+ 1 199.1481 -0.54
201.1271 C14H17O+ 1 201.1274 -1.28
201.1638 C15H21+ 1 201.1638 0.35
203.1429 C14H19O+ 1 203.143 -0.76
205.1587 C14H21O+ 1 205.1587 0.19
207.1164 C16H15+ 1 207.1168 -1.95
209.1326 C16H17+ 1 209.1325 0.75
211.1481 C16H19+ 1 211.1481 -0.36
212.1554 C16H20+ 1 212.156 -2.41
213.1275 C15H17O+ 1 213.1274 0.53
213.1638 C16H21+ 1 213.1638 -0.08
215.1431 C15H19O+ 1 215.143 0.23
217.1588 C15H21O+ 1 217.1587 0.7
221.1326 C17H17+ 1 221.1325 0.47
223.1478 C17H19+ 1 223.1481 -1.39
225.1274 C16H17O+ 1 225.1274 0.07
225.1643 C17H21+ 1 225.1638 2.13
227.1431 C16H19O+ 1 227.143 0.19
227.1794 C17H23+ 1 227.1794 -0.05
228.077 C14H12O3+ 1 228.0781 -4.93
229.1583 C16H21O+ 1 229.1587 -1.56
235.1475 C18H19+ 1 235.1481 -2.78
237.1638 C18H21+ 1 237.1638 0.06
239.1429 C17H19O+ 1 239.143 -0.43
241.1582 C17H21O+ 1 241.1587 -2.21
243.1744 C17H23O+ 1 243.1743 0.3
249.1639 C19H21+ 1 249.1638 0.57
251.179 C19H23+ 1 251.1794 -1.64
252.1871 C19H24+ 1 252.1873 -0.65
253.1951 C19H25+ 1 253.1951 -0.02
255.1739 C18H23O+ 1 255.1743 -1.8
269.1899 C19H25O+ 1 269.19 -0.41
270.1978 C19H26O+ 1 270.1978 0
271.2056 C19H27O+ 1 271.2056 -0.04
277.1948 C21H25+ 1 277.1951 -1.06
295.2051 C21H27O+ 1 295.2056 -1.71
313.2154 C21H29O2+ 1 313.2162 -2.71
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
53.0022 3317.6 5
55.0178 5323.8 9
55.0542 10020.5 17
59.049 3758.6 6
67.0542 17020.7 30
69.0698 11147.8 19
71.0855 159369.2 284
79.0542 37153.4 66
81.0698 53305.6 95
83.0491 76338.9 136
83.0855 6475.6 11
85.0648 5919.5 10
91.0542 14177.8 25
93.0699 40982.2 73
95.0492 5996 10
95.0855 71155.1 126
97.0648 560325.3 999
99.0805 71750.5 127
105.0698 43416.8 77
107.0491 6281.1 11
107.0855 39458.9 70
109.0648 487588.9 869
111.0805 38481.1 68
117.07 12641.2 22
119.0855 47458.4 84
121.0648 30948.4 55
121.1012 30455.5 54
123.0804 98766.3 176
129.07 11012.8 19
131.0855 42054.1 74
133.0645 2906.4 5
133.1012 46165.6 82
135.0803 9779.2 17
135.1168 18882.3 33
137.0963 10732.1 19
141.0698 4008.5 7
143.0856 43271.7 77
145.1012 116896.4 208
147.0803 11152.2 19
147.1168 80457.9 143
149.0961 15202.3 27
149.1327 10871 19
151.1117 3144.4 5
155.0856 16630.4 29
156.0928 3888.7 6
157.1012 52545.8 93
159.1168 79556.1 141
160.1245 7413.8 13
161.0959 16578.5 29
161.1325 40404 72
163.1117 39899.7 71
163.1482 15772.7 28
167.0857 2550.5 4
169.1012 35980 64
170.1087 2852 5
171.1168 82659.6 147
173.0959 9228.4 16
173.1326 76371.8 136
175.1117 20720.4 36
175.1482 104797 186
177.1273 29026.5 51
181.101 8428.2 15
182.1089 2415.9 4
183.1168 38447.4 68
184.1247 3766.8 6
185.1326 33924.1 60
187.1114 7875.7 14
187.1481 42316.9 75
189.1277 11316.5 20
189.1637 9516.5 16
195.117 20049.5 35
196.1242 4651.7 8
197.1325 44967.7 80
198.1398 2919 5
199.1116 3502.5 6
199.148 29936.1 53
201.1271 8488.8 15
201.1638 5375.3 9
203.1429 5356.3 9
205.1587 10236.7 18
207.1164 4570.9 8
209.1326 11732.1 20
211.1481 47285.8 84
212.1554 5049.7 9
213.1275 10318.5 18
213.1638 53643.9 95
215.1431 5172.4 9
217.1588 3382 6
221.1326 6761.8 12
223.1478 7693.7 13
225.1274 3628.2 6
225.1643 10534.2 18
227.1431 3181.1 5
227.1794 6983.8 12
228.077 15651.7 27
229.1583 7769.2 13
235.1475 9506.4 16
237.1638 24221.7 43
239.1429 7571.2 13
241.1582 6868.5 12
243.1744 3332.6 5
249.1639 2990.6 5
251.179 20061.9 35
252.1871 20833.7 37
253.1951 77038.1 137
255.1739 17926.3 31
269.1899 17143.1 30
270.1978 13616.1 24
271.2056 78228.6 139
277.1948 8292.6 14
295.2051 19705 35
313.2154 9370 16
//
