ACCESSION: MSBNK-LCSB-LU065501
RECORD_TITLE: Hydroxyprogesterone caproate; LC-ESI-QFT; MS2; CE: 15; 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 10390
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10389
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 2624974.4375
MS$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$SPLASH: splash10-03di-0039000000-40d8506b796b3210a899
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0855 C5H11+ 1 71.0855 0.17
83.0492 C5H7O+ 1 83.0491 0.12
95.0854 C7H11+ 1 95.0855 -0.87
97.0648 C6H9O+ 1 97.0648 -0.17
99.0804 C6H11O+ 1 99.0804 -0.72
109.0647 C7H9O+ 1 109.0648 -0.56
111.0803 C7H11O+ 1 111.0804 -1.09
119.0856 C9H11+ 1 119.0855 0.7
123.0804 C8H11O+ 1 123.0804 -0.73
135.1169 C10H15+ 1 135.1168 0.32
145.1009 C11H13+ 1 145.1012 -1.63
147.1171 C11H15+ 1 147.1168 1.65
157.1008 C12H13+ 1 157.1012 -2.64
159.1167 C12H15+ 1 159.1168 -0.55
161.0957 C11H13O+ 1 161.0961 -2.73
161.1326 C12H17+ 1 161.1325 0.63
163.1119 C11H15O+ 1 163.1117 1.18
169.1016 C13H13+ 1 169.1012 2.63
171.1166 C13H15+ 1 171.1168 -1.12
173.1326 C13H17+ 1 173.1325 0.96
175.1125 C12H15O+ 1 175.1117 4.25
175.148 C13H19+ 1 175.1481 -0.59
183.1168 C14H15+ 1 183.1168 0.05
185.1326 C14H17+ 1 185.1325 0.75
187.1483 C14H19+ 1 187.1481 0.7
189.1273 C13H17O+ 1 189.1274 -0.67
189.1635 C14H21+ 1 189.1638 -1.2
191.1431 C13H19O+ 1 191.143 0.5
197.1322 C15H17+ 1 197.1325 -1.45
199.1483 C15H19+ 1 199.1481 0.92
203.1432 C14H19O+ 1 203.143 0.74
205.1586 C14H21O+ 1 205.1587 -0.33
211.1483 C16H19+ 1 211.1481 0.8
213.1272 C15H17O+ 1 213.1274 -0.76
213.1637 C16H21+ 1 213.1638 -0.15
217.1589 C15H21O+ 1 217.1587 0.84
229.1585 C16H21O+ 1 229.1587 -0.96
231.1741 C16H23O+ 1 231.1743 -0.97
237.1638 C18H21+ 1 237.1638 0.13
239.1428 C17H19O+ 1 239.143 -1.13
251.1799 C19H23+ 1 251.1794 1.82
253.195 C19H25+ 1 253.1951 -0.26
255.1741 C18H23O+ 1 255.1743 -1.08
269.1899 C19H25O+ 1 269.19 -0.41
270.198 C19H26O+ 1 270.1978 0.68
271.2056 C19H27O+ 1 271.2056 -0.26
277.1954 C21H25+ 1 277.1951 1.03
295.2056 C21H27O+ 1 295.2056 -0.27
313.2161 C21H29O2+ 1 313.2162 -0.27
387.2894 C25H39O3+ 1 387.2894 0.03
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
71.0855 16205.9 8
83.0492 10843 5
95.0854 4266.4 2
97.0648 47821.3 23
99.0804 54796.3 27
109.0647 27207.1 13
111.0803 17595.2 8
119.0856 2487.1 1
123.0804 5129.1 2
135.1169 2592.5 1
145.1009 7431.4 3
147.1171 7941.6 3
157.1008 2813.5 1
159.1167 3581 1
161.0957 3287.7 1
161.1326 2495.4 1
163.1119 4858 2
169.1016 4690.1 2
171.1166 10105.7 5
173.1326 3625.6 1
175.1125 3614.8 1
175.148 8026.2 3
183.1168 3397.8 1
185.1326 3797.4 1
187.1483 7759.4 3
189.1273 3054.2 1
189.1635 2609.3 1
191.1431 2949 1
197.1322 4463.4 2
199.1483 6323.1 3
203.1432 7890.6 3
205.1586 22580.4 11
211.1483 6320 3
213.1272 5491.9 2
213.1637 12222.3 6
217.1589 9957.8 4
229.1585 4689.3 2
231.1741 22396.1 11
237.1638 6456.9 3
239.1428 2392.6 1
251.1799 3726.4 1
253.195 52379.2 25
255.1741 6824 3
269.1899 34029.8 16
270.198 3385.3 1
271.2056 385737.1 191
277.1954 14444.2 7
295.2056 115728.3 57
313.2161 2014650.6 999
387.2894 7103.7 3
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