ACCESSION: MSBNK-LCSB-LU065504
RECORD_TITLE: Hydroxyprogesterone caproate; LC-ESI-QFT; MS2; CE: 60; 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 10339
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10337
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 2007681.828125
MS$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$SPLASH: splash10-052b-5900000000-fca0776e60821788aab1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.1
53.0387 C4H5+ 1 53.0386 2.81
55.0179 C3H3O+ 1 55.0178 1.71
55.0543 C4H7+ 1 55.0542 0.72
57.0334 C3H5O+ 1 57.0335 -1.12
59.0493 C3H7O+ 1 59.0491 3.05
67.0542 C5H7+ 1 67.0542 -0.02
69.0335 C4H5O+ 1 69.0335 0.46
69.0699 C5H9+ 1 69.0699 0.45
71.0855 C5H11+ 1 71.0855 -0.05
77.0387 C6H5+ 1 77.0386 1.05
79.0542 C6H7+ 1 79.0542 0.18
81.0699 C6H9+ 1 81.0699 0.68
83.0492 C5H7O+ 1 83.0491 0.4
83.0857 C6H11+ 1 83.0855 1.77
85.0649 C5H9O+ 1 85.0648 0.82
91.0543 C7H7+ 1 91.0542 1.11
93.07 C7H9+ 1 93.0699 0.96
95.0492 C6H7O+ 1 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.82
97.0649 C6H9O+ 1 97.0648 0.78
99.0803 C6H11O+ 1 99.0804 -0.95
105.07 C8H9+ 1 105.0699 1.01
107.0492 C7H7O+ 1 107.0491 0.86
107.0856 C8H11+ 1 107.0855 0.42
109.0649 C7H9O+ 1 109.0648 0.77
111.0804 C7H11O+ 1 111.0804 -0.13
117.0698 C9H9+ 1 117.0699 -0.4
119.0856 C9H11+ 1 119.0855 0.76
121.0648 C8H9O+ 1 121.0648 0.38
121.1012 C9H13+ 1 121.1012 0.31
123.0805 C8H11O+ 1 123.0804 0.45
128.0621 C10H8+ 1 128.0621 0.66
129.0699 C10H9+ 1 129.0699 0.33
130.0777 C10H10+ 1 130.0777 -0.13
131.0856 C10H11+ 1 131.0855 0.71
133.065 C9H9O+ 1 133.0648 1.38
133.1012 C10H13+ 1 133.1012 0.4
135.0806 C9H11O+ 1 135.0804 1.18
135.1167 C10H15+ 1 135.1168 -1.26
137.0962 C9H13O+ 1 137.0961 0.87
141.0699 C11H9+ 1 141.0699 0.2
142.0779 C11H10+ 1 142.0777 1.07
143.0857 C11H11+ 1 143.0855 0.87
144.0934 C11H12+ 1 144.0934 0.56
145.1013 C11H13+ 1 145.1012 0.58
147.0808 C10H11O+ 1 147.0804 2.33
147.1169 C11H15+ 1 147.1168 0.61
149.0963 C10H13O+ 1 149.0961 1.72
149.1328 C11H17+ 1 149.1325 2.48
154.0776 C12H10+ 1 154.0777 -0.38
155.0856 C12H11+ 1 155.0855 0.43
156.0934 C12H12+ 1 156.0934 0.15
157.1012 C12H13+ 1 157.1012 0.08
158.1093 C12H14+ 1 158.109 1.74
159.0806 C11H11O+ 1 159.0804 1.03
159.1169 C12H15+ 1 159.1168 0.31
160.1251 C12H16+ 1 160.1247 3.09
161.096 C11H13O+ 1 161.0961 -0.64
161.1327 C12H17+ 1 161.1325 1.1
163.1118 C11H15O+ 1 163.1117 0.34
163.148 C12H19+ 1 163.1481 -0.74
167.0859 C13H11+ 1 167.0855 2.26
168.0936 C13H12+ 1 168.0934 1.54
169.1012 C13H13+ 1 169.1012 0.37
170.1091 C13H14+ 1 170.109 0.66
171.1169 C13H15+ 1 171.1168 0.67
173.0964 C12H13O+ 1 173.0961 1.71
173.1325 C13H17+ 1 173.1325 0.25
175.1122 C12H15O+ 1 175.1117 2.33
175.1483 C13H19+ 1 175.1481 0.72
177.1281 C12H17O+ 1 177.1274 3.8
180.0936 C14H12+ 1 180.0934 1.27
181.1013 C14H13+ 1 181.1012 0.95
182.1092 C14H14+ 1 182.109 1.29
183.1169 C14H15+ 1 183.1168 0.64
184.1246 C14H16+ 1 184.1247 -0.51
185.1327 C14H17+ 1 185.1325 1
187.1122 C13H15O+ 1 187.1117 2.29
187.1485 C14H19+ 1 187.1481 1.76
193.1012 C15H13+ 1 193.1012 0.08
194.1096 C15H14+ 1 194.109 3.18
195.117 C15H15+ 1 195.1168 0.91
196.1249 C15H16+ 1 196.1247 1.17
197.1327 C15H17+ 1 197.1325 1.11
198.1403 C15H18+ 1 198.1403 0.05
199.1482 C15H19+ 1 199.1481 0.3
205.1021 C16H13+ 1 205.1012 4.53
209.1327 C16H17+ 1 209.1325 0.9
211.1486 C16H19+ 1 211.1481 2.17
212.1558 C16H20+ 1 212.156 -0.54
213.1637 C16H21+ 1 213.1638 -0.23
215.1427 C15H19O+ 1 215.143 -1.62
223.1481 C17H19+ 1 223.1481 -0.16
225.1641 C17H21+ 1 225.1638 1.52
228.0763 C14H12O3+ 1 228.0781 -7.81
237.164 C18H21+ 1 237.1638 0.9
251.1796 C19H23+ 1 251.1794 0.61
252.1874 C19H24+ 1 252.1873 0.75
253.1953 C19H25+ 1 253.1951 1.01
255.1745 C18H23O+ 1 255.1743 0.72
271.2063 C19H27O+ 1 271.2056 2.55
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
53.0023 7102.8 18
53.0387 5455.1 14
55.0179 8579.8 22
55.0543 13022.2 34
57.0334 1994.1 5
59.0493 1868.6 4
67.0542 32833.6 86
69.0335 2380.2 6
69.0699 20553.8 54
71.0855 63998 168
77.0387 1998.9 5
79.0542 63192.9 166
81.0699 81393.9 214
83.0492 48324.3 127
83.0857 4231.3 11
85.0649 2290.6 6
91.0543 41657.4 109
93.07 63347.2 166
95.0492 13293.5 34
95.0856 57829.3 152
97.0649 379604.8 999
99.0803 9711.1 25
105.07 75705.9 199
107.0492 7226.8 19
107.0856 36368.5 95
109.0649 332797.6 875
111.0804 19836.8 52
117.0698 23539.9 61
119.0856 67073.1 176
121.0648 20827.8 54
121.1012 17276.7 45
123.0805 72277.4 190
128.0621 7663.4 20
129.0699 18907.2 49
130.0777 6217.5 16
131.0856 46361.6 122
133.065 4841.3 12
133.1012 37403.9 98
135.0806 3276.9 8
135.1167 10757.9 28
137.0962 4827.6 12
141.0699 7385.7 19
142.0779 8396.2 22
143.0857 40713.4 107
144.0934 4629.2 12
145.1013 89676.4 235
147.0808 7390.3 19
147.1169 64956.9 170
149.0963 7795.8 20
149.1328 3798.4 9
154.0776 2184.4 5
155.0856 17156.7 45
156.0934 11364.9 29
157.1012 33650.5 88
158.1093 4868.4 12
159.0806 3485.4 9
159.1169 41034.8 107
160.1251 3324 8
161.096 7113.7 18
161.1327 15777.2 41
163.1118 17157.3 45
163.148 5363.1 14
167.0859 6367.3 16
168.0936 6742.9 17
169.1012 31958.6 84
170.1091 5076.9 13
171.1169 31249.6 82
173.0964 3545.8 9
173.1325 23355.8 61
175.1122 6228.3 16
175.1483 28240.4 74
177.1281 5136 13
180.0936 2367.2 6
181.1013 8231.3 21
182.1092 5281.3 13
183.1169 20104 52
184.1246 8237.4 21
185.1327 17307.8 45
187.1122 2165.4 5
187.1485 9335.6 24
193.1012 3555.8 9
194.1096 2174.8 5
195.117 11885.5 31
196.1249 3886.5 10
197.1327 22307.9 58
198.1403 3041.5 8
199.1482 9972.3 26
205.1021 2366.5 6
209.1327 6703.8 17
211.1486 17577.2 46
212.1558 2406.4 6
213.1637 16744.6 44
215.1427 3359.7 8
223.1481 6868.5 18
225.1641 4640.1 12
228.0763 5483.7 14
237.164 14391.9 37
251.1796 2820.5 7
252.1874 6069.3 15
253.1953 10646.2 28
255.1745 6184.5 16
271.2063 2382.2 6
//
