ACCESSION: MSBNK-LCSB-LU107205
RECORD_TITLE: 17-Methyltestosterone; 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 1072
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9426
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9425
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 17-Methyltestosterone
CH$NAME: Methyltestosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H30O2
CH$EXACT_MASS: 302.2246
CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
CH$LINK: CAS
58-18-4
CH$LINK: CHEBI
27436
CH$LINK: KEGG
C07198
CH$LINK: LIPIDMAPS
LMST02020029
CH$LINK: PUBCHEM
CID:6010
CH$LINK: INCHIKEY
GCKMFJBGXUYNAG-HLXURNFRSA-N
CH$LINK: CHEMSPIDER
5788
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.150 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4530930.5625
MS$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$SPLASH: splash10-052b-9700000000-8f6f382fdc1707e7ccc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.76
53.0386 C4H5+ 1 53.0386 0.32
55.0179 C3H3O+ 1 55.0178 0.4
55.0543 C4H7+ 1 55.0542 0.8
57.0335 C3H5O+ 1 57.0335 0.61
57.0699 C4H9+ 1 57.0699 0.27
65.0386 C5H5+ 1 65.0386 0.03
66.0464 C5H6+ 1 66.0464 -0.5
67.0542 C5H7+ 1 67.0542 0.02
69.0336 C4H5O+ 1 69.0335 1.14
69.0699 C5H9+ 1 69.0699 -0.09
71.0491 C4H7O+ 1 71.0491 0.06
77.0385 C6H5+ 1 77.0386 -0.59
79.0542 C6H7+ 1 79.0542 0.04
81.0699 C6H9+ 1 81.0699 0.25
82.0412 C5H6O+ 1 82.0413 -0.98
83.0491 C5H7O+ 1 83.0491 0
83.0855 C6H11+ 1 83.0855 -0.01
85.0647 C5H9O+ 1 85.0648 -0.89
91.0543 C7H7+ 1 91.0542 0.43
92.0621 C7H8+ 1 92.0621 0.28
93.0699 C7H9+ 1 93.0699 0.62
94.0413 C6H6O+ 1 94.0413 -0.49
95.0492 C6H7O+ 1 95.0491 0.19
95.0856 C7H11+ 1 95.0855 0.34
97.0648 C6H9O+ 1 97.0648 0.49
103.0542 C8H7+ 1 103.0542 -0.34
105.0699 C8H9+ 1 105.0699 0.55
107.0492 C7H7O+ 1 107.0491 0.27
107.0856 C8H11+ 1 107.0855 0.4
108.057 C7H8O+ 1 108.057 0.38
109.0648 C7H9O+ 1 109.0648 0.48
111.0804 C7H11O+ 1 111.0804 -0.75
115.0541 C9H7+ 1 115.0542 -1
116.0617 C9H8+ 1 116.0621 -3.45
117.0699 C9H9+ 1 117.0699 0.2
119.0856 C9H11+ 1 119.0855 0.46
121.0648 C8H9O+ 1 121.0648 -0.05
121.1012 C9H13+ 1 121.1012 0.2
123.0805 C8H11O+ 1 123.0804 0.26
125.0961 C8H13O+ 1 125.0961 0.18
128.062 C10H8+ 1 128.0621 -0.26
129.0698 C10H9+ 1 129.0699 -0.24
130.0777 C10H10+ 1 130.0777 0.13
131.0856 C10H11+ 1 131.0855 0.39
133.1012 C10H13+ 1 133.1012 0.42
135.0803 C9H11O+ 1 135.0804 -1.06
135.1169 C10H15+ 1 135.1168 0.57
137.0961 C9H13O+ 1 137.0961 0.33
141.07 C11H9+ 1 141.0699 0.76
142.0778 C11H10+ 1 142.0777 0.45
143.0855 C11H11+ 1 143.0855 0.15
144.0936 C11H12+ 1 144.0934 1.55
145.1012 C11H13+ 1 145.1012 0.3
146.1086 C11H14+ 1 146.109 -2.61
147.0803 C10H11O+ 1 147.0804 -0.85
147.1169 C11H15+ 1 147.1168 0.55
148.0884 C10H12O+ 1 148.0883 1.14
149.0962 C10H13O+ 1 149.0961 0.85
149.1324 C11H17+ 1 149.1325 -0.44
154.078 C12H10+ 1 154.0777 1.85
155.0854 C12H11+ 1 155.0855 -0.89
156.0934 C12H12+ 1 156.0934 0.5
157.1013 C12H13+ 1 157.1012 0.72
158.1089 C12H14+ 1 158.109 -0.52
159.1168 C12H15+ 1 159.1168 -0.02
161.0956 C11H13O+ 1 161.0961 -2.96
161.1325 C12H17+ 1 161.1325 0.02
163.1115 C11H15O+ 1 163.1117 -1.58
167.0858 C13H11+ 1 167.0855 1.48
169.1012 C13H13+ 1 169.1012 -0.03
170.1086 C13H14+ 1 170.109 -2.17
171.117 C13H15+ 1 171.1168 0.98
173.0961 C12H13O+ 1 173.0961 -0.09
173.1327 C13H17+ 1 173.1325 1.01
175.1483 C13H19+ 1 175.1481 0.94
177.1275 C12H17O+ 1 177.1274 0.67
181.1009 C14H13+ 1 181.1012 -1.6
182.1095 C14H14+ 1 182.109 2.62
183.1168 C14H15+ 1 183.1168 -0.05
185.1321 C14H17+ 1 185.1325 -1.82
187.1482 C14H19+ 1 187.1481 0.28
189.1274 C13H17O+ 1 189.1274 -0.11
189.1636 C14H21+ 1 189.1638 -0.72
195.1167 C15H15+ 1 195.1168 -0.65
196.124 C15H16+ 1 196.1247 -3.57
197.1322 C15H17+ 1 197.1325 -1.28
199.1478 C15H19+ 1 199.1481 -1.76
200.1195 C14H16O+ 1 200.1196 -0.46
201.1637 C15H21+ 1 201.1638 -0.32
211.1478 C16H19+ 1 211.1481 -1.65
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
53.0022 13431.1 7
53.0386 34325.1 19
55.0179 58844.8 33
55.0543 78635.8 44
57.0335 6437.6 3
57.0699 6779 3
65.0386 21204.6 12
66.0464 5288.8 3
67.0542 222228 126
69.0336 17855.9 10
69.0699 118065.8 67
71.0491 10743.3 6
77.0385 8801.1 5
79.0542 520652.7 296
81.0699 468062.6 266
82.0412 3106.3 1
83.0491 133724.7 76
83.0855 9951.3 5
85.0647 3989.7 2
91.0543 234503.5 133
92.0621 2890.5 1
93.0699 289242 164
94.0413 13886.5 7
95.0492 73724.2 41
95.0856 255108.7 145
97.0648 1755702.9 999
103.0542 9856.4 5
105.0699 246852.6 140
107.0492 26007.5 14
107.0856 198919.8 113
108.057 5657.8 3
109.0648 1523834 867
111.0804 10756.4 6
115.0541 9906.5 5
116.0617 3085.2 1
117.0699 46754.6 26
119.0856 174252.2 99
121.0648 62996.3 35
121.1012 95751.8 54
123.0805 219671.8 124
125.0961 5804.1 3
128.062 12573.3 7
129.0698 29787.8 16
130.0777 8937.5 5
131.0856 68413.3 38
133.1012 97239 55
135.0803 6880.5 3
135.1169 23560.4 13
137.0961 10469.6 5
141.07 12493.7 7
142.0778 20678.5 11
143.0855 37109.4 21
144.0936 15042.5 8
145.1012 59404.3 33
146.1086 2684.4 1
147.0803 6936.5 3
147.1169 29946.4 17
148.0884 3468.9 1
149.0962 15174.3 8
149.1324 7930 4
154.078 2746.3 1
155.0854 21533.7 12
156.0934 16984 9
157.1013 38131.6 21
158.1089 6296.8 3
159.1168 44913.7 25
161.0956 2921.6 1
161.1325 12808.7 7
163.1115 7430 4
167.0858 3333.7 1
169.1012 18613.9 10
170.1086 5142 2
171.117 22484.4 12
173.0961 2336.3 1
173.1327 13500.3 7
175.1483 6246.4 3
177.1275 5370 3
181.1009 3775.2 2
182.1095 3312.8 1
183.1168 12014.5 6
185.1321 11691.6 6
187.1482 9580.6 5
189.1274 5261.3 2
189.1636 2323 1
195.1167 5509 3
196.124 2852 1
197.1322 7505.7 4
199.1478 4950.6 2
200.1195 2705.9 1
201.1637 4852.8 2
211.1478 6194.7 3
//
