ACCESSION: MSBNK-LCSB-LU107203
RECORD_TITLE: 17-Methyltestosterone; LC-ESI-QFT; MS2; CE: 45; 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_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9541
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9538
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 45
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$CHROMATOGRAPHY: RETENTION_TIME 18.149 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4088255.71875
MS$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$SPLASH: splash10-052b-5910000000-83670d9463365cdec17f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.26
55.0543 C4H7+ 1 55.0542 0.67
57.0699 C4H9+ 1 57.0699 0.68
67.0542 C5H7+ 1 67.0542 -0.42
69.0335 C4H5O+ 1 69.0335 -0.5
69.0699 C5H9+ 1 69.0699 0.16
71.0491 C4H7O+ 1 71.0491 -0.76
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.6
83.0492 C5H7O+ 1 83.0491 0.16
83.0855 C6H11+ 1 83.0855 -0.12
85.0648 C5H9O+ 1 85.0648 0.15
91.0542 C7H7+ 1 91.0542 -0.25
93.07 C7H9+ 1 93.0699 0.94
95.0856 C7H11+ 1 95.0855 0.73
97.0649 C6H9O+ 1 97.0648 0.71
99.0804 C6H11O+ 1 99.0804 -0.16
105.0699 C8H9+ 1 105.0699 0.55
107.0492 C7H7O+ 1 107.0491 0.41
107.0856 C8H11+ 1 107.0855 0.83
109.0649 C7H9O+ 1 109.0648 0.62
109.1012 C8H13+ 1 109.1012 -0.02
111.0803 C7H11O+ 1 111.0804 -1.52
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.56
121.0648 C8H9O+ 1 121.0648 0.06
121.1012 C9H13+ 1 121.1012 0.31
123.0805 C8H11O+ 1 123.0804 0.31
123.1169 C9H15+ 1 123.1168 0.74
125.0962 C8H13O+ 1 125.0961 0.55
129.0698 C10H9+ 1 129.0699 -0.4
131.0856 C10H11+ 1 131.0855 0.82
133.1012 C10H13+ 1 133.1012 0.28
135.0803 C9H11O+ 1 135.0804 -0.74
135.1168 C10H15+ 1 135.1168 0.1
137.0962 C9H13O+ 1 137.0961 0.98
137.1325 C10H17+ 1 137.1325 0.47
143.0857 C11H11+ 1 143.0855 0.87
144.0936 C11H12+ 1 144.0934 1.62
145.1013 C11H13+ 1 145.1012 0.58
147.0805 C10H11O+ 1 147.0804 0.25
147.1169 C11H15+ 1 147.1168 0.4
149.0962 C10H13O+ 1 149.0961 0.9
149.1326 C11H17+ 1 149.1325 0.63
151.112 C10H15O+ 1 151.1117 1.43
155.0855 C12H11+ 1 155.0855 0.02
157.1013 C12H13+ 1 157.1012 0.64
159.1169 C12H15+ 1 159.1168 0.28
161.0962 C11H13O+ 1 161.0961 0.56
161.1326 C12H17+ 1 161.1325 0.51
163.1117 C11H15O+ 1 163.1117 -0.07
163.1482 C12H19+ 1 163.1481 0.54
169.1014 C13H13+ 1 169.1012 1.6
171.1169 C13H15+ 1 171.1168 0.46
173.1326 C13H17+ 1 173.1325 0.58
175.1117 C12H15O+ 1 175.1117 -0.39
175.1483 C13H19+ 1 175.1481 0.78
177.1275 C12H17O+ 1 177.1274 0.6
177.1638 C13H21+ 1 177.1638 0.12
183.1172 C14H15+ 1 183.1168 2.13
185.1325 C14H17+ 1 185.1325 0.33
187.1482 C14H19+ 1 187.1481 0.62
189.1275 C13H17O+ 1 189.1274 0.45
189.1639 C14H21+ 1 189.1638 0.65
191.143 C13H19O+ 1 191.143 -0.46
197.1327 C15H17+ 1 197.1325 1.12
199.1483 C15H19+ 1 199.1481 0.93
201.1274 C14H17O+ 1 201.1274 0.1
201.1639 C15H21+ 1 201.1638 0.59
203.1431 C14H19O+ 1 203.143 0.53
203.1796 C15H23+ 1 203.1794 0.63
211.1482 C16H19+ 1 211.1481 0.44
213.1637 C16H21+ 1 213.1638 -0.3
215.1431 C15H19O+ 1 215.143 0.36
215.1796 C16H23+ 1 215.1794 0.6
217.1584 C15H21O+ 1 217.1587 -1.35
225.164 C17H21+ 1 225.1638 0.87
227.1795 C17H23+ 1 227.1794 0.31
229.1584 C16H21O+ 1 229.1587 -1.28
239.1794 C18H23+ 1 239.1794 -0.27
241.1951 C18H25+ 1 241.1951 0.28
243.1742 C17H23O+ 1 243.1743 -0.71
243.2111 C18H27+ 1 243.2107 1.33
245.1901 C17H25O+ 1 245.19 0.4
252.1874 C19H24+ 1 252.1873 0.44
267.2109 C20H27+ 1 267.2107 0.64
285.2214 C20H29O+ 1 285.2213 0.39
303.232 C20H31O2+ 1 303.2319 0.35
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
55.0179 7538 3
55.0543 8404.8 4
57.0699 3139.1 1
67.0542 29667.5 15
69.0335 2610 1
69.0699 25878.1 13
71.0491 9024.3 4
79.0542 64659.7 33
81.0699 120394.2 61
83.0492 114372.4 58
83.0855 14981.8 7
85.0648 11208.3 5
91.0542 26688.1 13
93.07 95491.1 49
95.0856 241256 124
97.0649 1940683.9 999
99.0804 7655.4 3
105.0699 64978.5 33
107.0492 10261.3 5
107.0856 168287.2 86
109.0649 1641957.6 845
109.1012 87862.6 45
111.0803 13746.2 7
117.0699 9466.2 4
119.0856 119617.9 61
121.0648 52760.1 27
121.1012 171935.6 88
123.0805 162083.1 83
123.1169 20453.7 10
125.0962 6248.6 3
129.0698 6219.6 3
131.0856 32900.4 16
133.1012 123381.2 63
135.0803 10206.7 5
135.1168 79411.4 40
137.0962 25267 13
137.1325 20911 10
143.0857 17239.9 8
144.0936 3286.3 1
145.1013 62395.1 32
147.0805 9361.3 4
147.1169 72795.2 37
149.0962 28520.5 14
149.1326 64615.3 33
151.112 7535.5 3
155.0855 11329.3 5
157.1013 41431.7 21
159.1169 113912.5 58
161.0962 12588.9 6
161.1326 75266.7 38
163.1117 37464.8 19
163.1482 27112.4 13
169.1014 17550.5 9
171.1169 63571 32
173.1326 50551.8 26
175.1117 17122.4 8
175.1483 66987.5 34
177.1275 73967 38
177.1638 64010 32
183.1172 13561.2 6
185.1325 57396.9 29
187.1482 46242.6 23
189.1275 24797.5 12
189.1639 130490.4 67
191.143 14969.8 7
197.1327 26821.5 13
199.1483 27101.1 13
201.1274 5053.6 2
201.1639 47165.7 24
203.1431 8035.6 4
203.1796 23641.5 12
211.1482 62592.5 32
213.1637 6376.2 3
215.1431 15784.6 8
215.1796 29289.9 15
217.1584 3818 1
225.164 27574.7 14
227.1795 136316 70
229.1584 21424.5 11
239.1794 10479.8 5
241.1951 5162.3 2
243.1742 9520.5 4
243.2111 4416 2
245.1901 56054.4 28
252.1874 5659.4 2
267.2109 131918.9 67
285.2214 114016.5 58
303.232 89188.7 45
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