ACCESSION: MSBNK-LCSB-LU107206
RECORD_TITLE: 17-Methyltestosterone; 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 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 9423
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9422
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.150 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5449342.5625
MS$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$SPLASH: splash10-054k-9400000000-a9e255d7de105ae81208
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.41
53.0022 C3HO+ 1 53.0022 0.69
53.0386 C4H5+ 1 53.0386 0.32
55.0179 C3H3O+ 1 55.0178 0.26
55.0542 C4H7+ 1 55.0542 0.32
57.0334 C3H5O+ 1 57.0335 -1.06
57.0699 C4H9+ 1 57.0699 0.2
65.0386 C5H5+ 1 65.0386 -0.32
66.0464 C5H6+ 1 66.0464 -0.73
67.0542 C5H7+ 1 67.0542 -0.32
69.0334 C4H5O+ 1 69.0335 -1.18
69.0698 C5H9+ 1 69.0699 -0.42
71.0491 C4H7O+ 1 71.0491 -0.37
77.0385 C6H5+ 1 77.0386 -1.28
79.0542 C6H7+ 1 79.0542 -0.25
81.0699 C6H9+ 1 81.0699 0.06
82.0414 C5H6O+ 1 82.0413 1.16
83.0491 C5H7O+ 1 83.0491 -0.28
91.0542 C7H7+ 1 91.0542 0.18
92.0621 C7H8+ 1 92.0621 0.19
93.0699 C7H9+ 1 93.0699 0.21
94.0413 C6H6O+ 1 94.0413 -0.24
95.0491 C6H7O+ 1 95.0491 0.03
95.0855 C7H11+ 1 95.0855 0.1
97.0648 C6H9O+ 1 97.0648 0.17
103.0543 C8H7+ 1 103.0542 0.48
105.0699 C8H9+ 1 105.0699 0.25
107.0492 C7H7O+ 1 107.0491 0.13
107.0855 C8H11+ 1 107.0855 -0.1
108.057 C7H8O+ 1 108.057 0.17
109.0648 C7H9O+ 1 109.0648 0.13
111.0805 C7H11O+ 1 111.0804 0.42
115.0542 C9H7+ 1 115.0542 -0.54
116.0621 C9H8+ 1 116.0621 0.49
117.0699 C9H9+ 1 117.0699 0
119.0856 C9H11+ 1 119.0855 0.2
121.0648 C8H9O+ 1 121.0648 -0.11
121.1012 C9H13+ 1 121.1012 -0.05
123.0804 C8H11O+ 1 123.0804 -0.36
128.0619 C10H8+ 1 128.0621 -1.45
129.0699 C10H9+ 1 129.0699 -0.12
130.0776 C10H10+ 1 130.0777 -0.92
131.0856 C10H11+ 1 131.0855 0.39
133.1011 C10H13+ 1 133.1012 -0.27
135.0803 C9H11O+ 1 135.0804 -0.95
135.1166 C10H15+ 1 135.1168 -1.58
137.0961 C9H13O+ 1 137.0961 0.33
141.0698 C11H9+ 1 141.0699 -0.54
142.0778 C11H10+ 1 142.0777 0.45
143.0854 C11H11+ 1 143.0855 -0.91
144.0935 C11H12+ 1 144.0934 0.81
145.1013 C11H13+ 1 145.1012 0.51
146.109 C11H14+ 1 146.109 0.21
147.0805 C10H11O+ 1 147.0804 0.09
147.1168 C11H15+ 1 147.1168 0.13
148.0881 C10H12O+ 1 148.0883 -0.82
149.0961 C10H13O+ 1 149.0961 -0.08
154.0779 C12H10+ 1 154.0777 1.36
155.0856 C12H11+ 1 155.0855 0.29
156.0934 C12H12+ 1 156.0934 0.5
157.1014 C12H13+ 1 157.1012 1.2
158.1093 C12H14+ 1 158.109 1.89
159.1167 C12H15+ 1 159.1168 -1.08
161.0962 C11H13O+ 1 161.0961 0.64
167.0855 C13H11+ 1 167.0855 -0.16
169.1014 C13H13+ 1 169.1012 1.59
170.1092 C13H14+ 1 170.109 1.42
171.1169 C13H15+ 1 171.1168 0.27
181.1012 C14H13+ 1 181.1012 0.25
182.1091 C14H14+ 1 182.109 0.52
183.1168 C14H15+ 1 183.1168 -0.38
185.132 C14H17+ 1 185.1325 -2.81
195.1171 C15H15+ 1 195.1168 1.54
197.1323 C15H17+ 1 197.1325 -1.05
200.1198 C14H16O+ 1 200.1196 1.22
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
51.0229 2501.2 2
53.0022 24003.7 23
53.0386 69397.5 66
55.0179 94570.9 90
55.0542 105574.1 101
57.0334 11768.3 11
57.0699 3618.6 3
65.0386 45524.8 43
66.0464 7815.7 7
67.0542 273654.9 262
69.0334 22010.4 21
69.0698 123621.3 118
71.0491 8677.1 8
77.0385 12474.6 11
79.0542 692478.1 664
81.0699 501677.8 481
82.0414 4749 4
83.0491 97758 93
91.0542 358641.1 343
92.0621 5302.9 5
93.0699 222138 213
94.0413 24901.2 23
95.0491 136900.5 131
95.0855 171837.3 164
97.0648 1041800.1 999
103.0543 19692.7 18
105.0699 225578.3 216
107.0492 31394.5 30
107.0855 93666.5 89
108.057 5730 5
109.0648 866253.2 830
111.0805 5300.9 5
115.0542 18989.7 18
116.0621 10776.2 10
117.0699 49265.4 47
119.0856 120205.7 115
121.0648 51942.3 49
121.1012 29515 28
123.0804 121292.3 116
128.0619 22392.1 21
129.0699 40328.6 38
130.0776 12487.3 11
131.0856 50997.5 48
133.1011 37869.5 36
135.0803 2969.6 2
135.1166 5430.5 5
137.0961 2610.3 2
141.0698 16408.2 15
142.0778 27008.2 25
143.0854 29961.3 28
144.0935 14167.3 13
145.1013 32948.1 31
146.109 2312.6 2
147.0805 3344 3
147.1168 7981.2 7
148.0881 5889.5 5
149.0961 8164.3 7
154.0779 2923.4 2
155.0856 18085 17
156.0934 13170.8 12
157.1014 18340.2 17
158.1093 2641.5 2
159.1167 13870.9 13
161.0962 3543.6 3
167.0855 8181.1 7
169.1014 10534.2 10
170.1092 4026 3
171.1169 7313.4 7
181.1012 5433.5 5
182.1091 4214.6 4
183.1168 5995.1 5
185.132 4310.6 4
195.1171 3117.1 2
197.1323 4998.6 4
200.1198 2888.9 2
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