ACCESSION: MSBNK-LCSB-LU065505
RECORD_TITLE: Hydroxyprogesterone caproate; LC-ESI-QFT; MS2; CE: 75; 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 10318
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10317
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2786699.75
MS$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$SPLASH: splash10-052b-7900000000-37d1be5bd9a1b3646a7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.45
53.0385 C4H5+ 1 53.0386 -1.58
55.0179 C3H3O+ 1 55.0178 0.46
55.0542 C4H7+ 1 55.0542 0.17
57.0335 C3H5O+ 1 57.0335 0.42
57.0698 C4H9+ 1 57.0699 -0.73
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 -0.13
69.0334 C4H5O+ 1 69.0335 -0.87
69.0698 C5H9+ 1 69.0699 -0.44
71.0855 C5H11+ 1 71.0855 0.06
79.0542 C6H7+ 1 79.0542 0.28
81.0699 C6H9+ 1 81.0699 0.49
83.0492 C5H7O+ 1 83.0491 0.4
83.0855 C6H11+ 1 83.0855 0.11
91.0543 C7H7+ 1 91.0542 0.6
93.0699 C7H9+ 1 93.0699 0.63
94.0416 C6H6O+ 1 94.0413 3.01
95.0492 C6H7O+ 1 95.0491 0.99
95.0856 C7H11+ 1 95.0855 0.49
97.0649 C6H9O+ 1 97.0648 0.62
103.0543 C8H7+ 1 103.0542 0.59
105.0699 C8H9+ 1 105.0699 0.57
107.0491 C7H7O+ 1 107.0491 0.07
107.0856 C8H11+ 1 107.0855 0.78
108.0571 C7H8O+ 1 108.057 1.03
109.0648 C7H9O+ 1 109.0648 0.49
111.0804 C7H11O+ 1 111.0804 -0.41
115.0541 C9H7+ 1 115.0542 -1.01
116.0621 C9H8+ 1 116.0621 0.61
117.0699 C9H9+ 1 117.0699 0.58
119.0856 C9H11+ 1 119.0855 0.57
121.0649 C8H9O+ 1 121.0648 0.76
121.1013 C9H13+ 1 121.1012 0.94
123.0804 C8H11O+ 1 123.0804 0.01
128.0621 C10H8+ 1 128.0621 0.07
129.0699 C10H9+ 1 129.0699 0.56
130.0778 C10H10+ 1 130.0777 0.93
131.0856 C10H11+ 1 131.0855 0.6
133.0652 C9H9O+ 1 133.0648 3.1
133.1012 C10H13+ 1 133.1012 -0.17
135.0807 C9H11O+ 1 135.0804 2.2
135.1169 C10H15+ 1 135.1168 0.21
137.0962 C9H13O+ 1 137.0961 0.87
141.07 C11H9+ 1 141.0699 1.17
142.0779 C11H10+ 1 142.0777 1.29
143.0856 C11H11+ 1 143.0855 0.66
144.0934 C11H12+ 1 144.0934 0.03
145.1012 C11H13+ 1 145.1012 0.37
147.0807 C10H11O+ 1 147.0804 2.02
147.1169 C11H15+ 1 147.1168 0.4
148.0884 C10H12O+ 1 148.0883 0.58
149.0963 C10H13O+ 1 149.0961 1.41
153.07 C12H9+ 1 153.0699 0.69
154.0779 C12H10+ 1 154.0777 1
155.0857 C12H11+ 1 155.0855 0.82
156.0933 C12H12+ 1 156.0934 -0.24
157.1013 C12H13+ 1 157.1012 0.76
158.1089 C12H14+ 1 158.109 -0.87
159.081 C11H11O+ 1 159.0804 3.72
159.117 C12H15+ 1 159.1168 0.88
160.1248 C12H16+ 1 160.1247 0.71
161.0965 C11H13O+ 1 161.0961 2.48
161.1326 C12H17+ 1 161.1325 0.72
163.1119 C11H15O+ 1 163.1117 0.9
165.07 C13H9+ 1 165.0699 0.86
166.0781 C13H10+ 1 166.0777 2.62
167.0855 C13H11+ 1 167.0855 0.06
168.0935 C13H12+ 1 168.0934 0.9
169.1012 C13H13+ 1 169.1012 0.01
170.1093 C13H14+ 1 170.109 1.64
171.117 C13H15+ 1 171.1168 1.2
173.1328 C13H17+ 1 173.1325 1.66
175.1118 C12H15O+ 1 175.1117 0.59
175.1482 C13H19+ 1 175.1481 0.37
177.1271 C12H17O+ 1 177.1274 -1.71
179.0857 C14H11+ 1 179.0855 0.84
180.0936 C14H12+ 1 180.0934 1.61
181.1014 C14H13+ 1 181.1012 1.03
182.1094 C14H14+ 1 182.109 2.13
183.1172 C14H15+ 1 183.1168 2.22
184.1252 C14H16+ 1 184.1247 3.14
185.1324 C14H17+ 1 185.1325 -0.4
192.0936 C15H12+ 1 192.0934 1.49
193.1016 C15H13+ 1 193.1012 2.22
195.1171 C15H15+ 1 195.1168 1.23
196.1249 C15H16+ 1 196.1247 1.25
197.1327 C15H17+ 1 197.1325 1.34
199.1487 C15H19+ 1 199.1481 2.98
207.1167 C16H15+ 1 207.1168 -0.47
209.133 C16H17+ 1 209.1325 2.36
211.1484 C16H19+ 1 211.1481 1.16
213.1274 C15H17O+ 1 213.1274 0.1
213.1639 C16H21+ 1 213.1638 0.71
223.1487 C17H19+ 1 223.1481 2.64
237.1642 C18H21+ 1 237.1638 1.74
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
53.0022 13823.1 39
53.0385 12245 35
55.0179 19066.1 54
55.0542 31555.2 90
57.0335 3785.6 10
57.0698 3404.5 9
65.0386 9089.6 26
67.0542 66103.3 190
69.0334 4893.1 14
69.0698 30930.3 88
71.0855 22058.4 63
79.0542 138347.9 397
81.0699 125728.1 361
83.0492 51588.9 148
83.0855 2927.9 8
91.0543 105250.4 302
93.0699 77897.4 223
94.0416 2923 8
95.0492 26499.5 76
95.0856 61383.8 176
97.0649 347469.3 999
103.0543 5965.7 17
105.0699 148259.8 426
107.0491 8325.2 23
107.0856 28111.9 80
108.0571 2219.5 6
109.0648 257353.5 739
111.0804 11310.8 32
115.0541 11974.1 34
116.0621 2803.3 8
117.0699 44335.3 127
119.0856 82620.8 237
121.0649 25101.3 72
121.1013 9403.1 27
123.0804 59031.1 169
128.0621 20074.8 57
129.0699 37000.9 106
130.0778 13308.1 38
131.0856 67892.5 195
133.0652 3291.9 9
133.1012 36647.2 105
135.0807 2814.3 8
135.1169 4478.9 12
137.0962 3323.1 9
141.07 19413.7 55
142.0779 26708.9 76
143.0856 48515.4 139
144.0934 11320.8 32
145.1012 69140.5 198
147.0807 4463.7 12
147.1169 41816.5 120
148.0884 4969.8 14
149.0963 8341.9 23
153.07 6097.6 17
154.0779 8031 23
155.0857 25130.9 72
156.0933 18137.7 52
157.1013 25220.7 72
158.1089 3833.1 11
159.081 2907.5 8
159.117 25315.9 72
160.1248 2097.2 6
161.0965 2828.8 8
161.1326 6046.9 17
163.1119 8675.5 24
165.07 7865.6 22
166.0781 4304.1 12
167.0855 17020.5 48
168.0935 6240.8 17
169.1012 34464.9 99
170.1093 5852.9 16
171.117 22298.6 64
173.1328 11977.3 34
175.1118 3395.2 9
175.1482 6927.1 19
177.1271 3449.6 9
179.0857 5187.9 14
180.0936 5577.8 16
181.1014 13637.6 39
182.1094 8421.2 24
183.1172 14457.4 41
184.1252 4635.1 13
185.1324 11608.5 33
192.0936 2298.1 6
193.1016 4788.9 13
195.1171 8572.9 24
196.1249 4290.6 12
197.1327 9676.2 27
199.1487 5136.6 14
207.1167 3776.5 10
209.133 2520 7
211.1484 5497.2 15
213.1274 2288.3 6
213.1639 5102.9 14
223.1487 4111.2 11
237.1642 9225.8 26
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