ACCESSION: MSBNK-LCSB-LU065506
RECORD_TITLE: Hydroxyprogesterone caproate; LC-ESI-QFT; MS2; CE: 90; 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 10271
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10269
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 3354126.25
MS$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$SPLASH: splash10-0a6v-9800000000-67e4ec1c77fbced8768e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.95
53.0386 C4H5+ 1 53.0386 0.65
55.0179 C3H3O+ 1 55.0178 0.6
55.0542 C4H7+ 1 55.0542 0.17
57.0335 C3H5O+ 1 57.0335 0.75
57.07 C4H9+ 1 57.0699 2.14
59.0491 C3H7O+ 1 59.0491 -0.96
65.0386 C5H5+ 1 65.0386 -0.26
67.0542 C5H7+ 1 67.0542 -0.02
69.0334 C4H5O+ 1 69.0335 -1.64
69.0699 C5H9+ 1 69.0699 -0.33
71.0855 C5H11+ 1 71.0855 -0.05
77.0385 C6H5+ 1 77.0386 -0.93
79.0542 C6H7+ 1 79.0542 0.18
81.0699 C6H9+ 1 81.0699 0.4
83.0492 C5H7O+ 1 83.0491 0.31
91.0543 C7H7+ 1 91.0542 0.6
93.0699 C7H9+ 1 93.0699 0.47
94.0413 C6H6O+ 1 94.0413 0.09
95.0492 C6H7O+ 1 95.0491 0.75
95.0856 C7H11+ 1 95.0855 0.74
97.0648 C6H9O+ 1 97.0648 0.54
103.0541 C8H7+ 1 103.0542 -0.75
105.0699 C8H9+ 1 105.0699 0.57
107.0492 C7H7O+ 1 107.0491 0.72
107.0855 C8H11+ 1 107.0855 0.14
108.0572 C7H8O+ 1 108.057 1.73
109.0649 C7H9O+ 1 109.0648 0.56
111.0805 C7H11O+ 1 111.0804 0.83
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.41
117.0699 C9H9+ 1 117.0699 0.38
119.0856 C9H11+ 1 119.0855 0.7
121.0649 C8H9O+ 1 121.0648 0.57
121.1012 C9H13+ 1 121.1012 0.57
123.0804 C8H11O+ 1 123.0804 0.01
128.0621 C10H8+ 1 128.0621 0.54
129.0699 C10H9+ 1 129.0699 0.21
130.0778 C10H10+ 1 130.0777 0.58
131.0856 C10H11+ 1 131.0855 0.48
133.0649 C9H9O+ 1 133.0648 0.47
133.1012 C10H13+ 1 133.1012 0.29
141.0698 C11H9+ 1 141.0699 -0.24
142.0777 C11H10+ 1 142.0777 0.32
143.0856 C11H11+ 1 143.0855 0.76
144.0934 C11H12+ 1 144.0934 0.14
145.1012 C11H13+ 1 145.1012 0.26
147.0804 C10H11O+ 1 147.0804 -0.47
147.117 C11H15+ 1 147.1168 1.13
148.0885 C10H12O+ 1 148.0883 1.61
149.0961 C10H13O+ 1 149.0961 0.29
153.0699 C12H9+ 1 153.0699 0.39
154.0778 C12H10+ 1 154.0777 0.51
155.0857 C12H11+ 1 155.0855 0.92
156.0935 C12H12+ 1 156.0934 1.03
157.1012 C12H13+ 1 157.1012 0.08
158.1092 C12H14+ 1 158.109 1.35
159.117 C12H15+ 1 159.1168 1.17
163.1117 C11H15O+ 1 163.1117 -0.22
165.0699 C13H9+ 1 165.0699 0.31
166.078 C13H10+ 1 166.0777 1.7
167.0854 C13H11+ 1 167.0855 -0.85
168.0935 C13H12+ 1 168.0934 0.63
169.1012 C13H13+ 1 169.1012 0.01
170.1095 C13H14+ 1 170.109 2.81
171.1171 C13H15+ 1 171.1168 1.65
173.1328 C13H17+ 1 173.1325 1.66
179.0856 C14H11+ 1 179.0855 0.16
180.0937 C14H12+ 1 180.0934 1.87
181.1015 C14H13+ 1 181.1012 1.79
182.1091 C14H14+ 1 182.109 0.45
183.1171 C14H15+ 1 183.1168 1.55
185.1327 C14H17+ 1 185.1325 1.41
192.0929 C15H12+ 1 192.0934 -2.32
193.1017 C15H13+ 1 193.1012 2.77
194.1096 C15H14+ 1 194.109 3.18
195.1171 C15H15+ 1 195.1168 1.15
196.1247 C15H16+ 1 196.1247 0.47
197.1328 C15H17+ 1 197.1325 1.57
205.102 C16H13+ 1 205.1012 3.78
207.1171 C16H15+ 1 207.1168 1.22
223.1479 C17H19+ 1 223.1481 -0.85
237.1641 C18H21+ 1 237.1638 1.41
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
53.0022 19849.5 71
53.0386 35600.2 128
55.0179 32356.1 116
55.0542 56007.8 201
57.0335 5054.2 18
57.07 3421.1 12
59.0491 5973.2 21
65.0386 21788.3 78
67.0542 98374.7 354
69.0334 8909 32
69.0699 36770.6 132
71.0855 8577.9 30
77.0385 5007.7 18
79.0542 226858.5 817
81.0699 150483.7 542
83.0492 52695.3 189
91.0543 201605.4 726
93.0699 73489.2 264
94.0413 6436.2 23
95.0492 57037.6 205
95.0856 53027.4 191
97.0648 277069.2 999
103.0541 15667.9 56
105.0699 194512.3 701
107.0492 14735.4 53
107.0855 20171.1 72
108.0572 5355.1 19
109.0649 175702.9 633
111.0805 6647.1 23
115.0543 27584.7 99
116.0621 14419 51
117.0699 56689.6 204
119.0856 76471.2 275
121.0649 22571.6 81
121.1012 4719.5 17
123.0804 43277.7 156
128.0621 54518.9 196
129.0699 63201.5 227
130.0778 25453 91
131.0856 59591.3 214
133.0649 4923 17
133.1012 18361.3 66
141.0698 35342.3 127
142.0777 36950.8 133
143.0856 46094.2 166
144.0934 10075.4 36
145.1012 44782.2 161
147.0804 3701 13
147.117 19929.1 71
148.0885 4857 17
149.0961 3813.3 13
153.0699 18133.4 65
154.0778 14770.2 53
155.0857 40058.4 144
156.0935 15068.5 54
157.1012 17728.6 63
158.1092 2949 10
159.117 9908.6 35
163.1117 2869.6 10
165.0699 16387.1 59
166.078 8547.8 30
167.0854 21497.6 77
168.0935 7449.5 26
169.1012 25334.5 91
170.1095 3534.1 12
171.1171 11594 41
173.1328 2490.1 8
179.0856 9728.9 35
180.0937 4012.5 14
181.1015 14654.2 52
182.1091 5529.8 19
183.1171 9783.6 35
185.1327 7553.4 27
192.0929 3102 11
193.1017 4787.6 17
194.1096 2589.2 9
195.1171 7119.7 25
196.1247 3483.5 12
197.1328 5984.2 21
205.102 2574 9
207.1171 3502.2 12
223.1479 3336.5 12
237.1641 5020.7 18
//
