ACCESSION: MSBNK-LCSB-LU107202
RECORD_TITLE: 17-Methyltestosterone; LC-ESI-QFT; MS2; CE: 30; 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 9487
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9483
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 4887982.8125
MS$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$SPLASH: splash10-0udj-5968000000-f06861c4fda459385929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 0.59
69.07 C5H9+ 1 69.0699 1.13
71.0492 C4H7O+ 1 71.0491 0.71
79.0541 C6H7+ 1 79.0542 -1.31
81.0699 C6H9+ 1 81.0699 -0.31
83.0491 C5H7O+ 1 83.0491 0.09
83.0855 C6H11+ 1 83.0855 -0.19
85.0648 C5H9O+ 1 85.0648 -0.08
93.0699 C7H9+ 1 93.0699 -0.12
95.0856 C7H11+ 1 95.0855 0.26
97.0648 C6H9O+ 1 97.0648 0.41
99.0805 C6H11O+ 1 99.0804 0.15
105.07 C8H9+ 1 105.0699 0.91
107.0492 C7H7O+ 1 107.0491 0.27
107.0855 C8H11+ 1 107.0855 0.19
109.0648 C7H9O+ 1 109.0648 0.48
109.1012 C8H13+ 1 109.1012 0.06
111.0805 C7H11O+ 1 111.0804 0.69
119.0856 C9H11+ 1 119.0855 0.2
121.0649 C8H9O+ 1 121.0648 0.65
121.1013 C9H13+ 1 121.1012 0.64
123.0804 C8H11O+ 1 123.0804 -0.36
123.1169 C9H15+ 1 123.1168 0.37
131.0856 C10H11+ 1 131.0855 0.73
133.1011 C10H13+ 1 133.1012 -0.38
135.0803 C9H11O+ 1 135.0804 -0.84
135.1168 C10H15+ 1 135.1168 -0.11
137.096 C9H13O+ 1 137.0961 -0.67
137.1325 C10H17+ 1 137.1325 -0.07
143.0855 C11H11+ 1 143.0855 -0.38
145.1012 C11H13+ 1 145.1012 0.3
147.0809 C10H11O+ 1 147.0804 3.2
147.1168 C11H15+ 1 147.1168 0.03
149.0962 C10H13O+ 1 149.0961 0.54
149.1325 C11H17+ 1 149.1325 0.17
151.1117 C10H15O+ 1 151.1117 -0.03
155.0854 C12H11+ 1 155.0855 -0.5
157.1011 C12H13+ 1 157.1012 -0.55
159.1168 C12H15+ 1 159.1168 -0.21
161.096 C11H13O+ 1 161.0961 -0.59
161.1326 C12H17+ 1 161.1325 0.78
163.1117 C11H15O+ 1 163.1117 -0.08
163.1481 C12H19+ 1 163.1481 0.06
169.101 C13H13+ 1 169.1012 -1.3
171.1168 C13H15+ 1 171.1168 -0.44
173.1326 C13H17+ 1 173.1325 0.92
175.1117 C12H15O+ 1 175.1117 -0.31
175.1482 C13H19+ 1 175.1481 0.16
177.1275 C12H17O+ 1 177.1274 0.59
177.1638 C13H21+ 1 177.1638 0.19
183.1167 C14H15+ 1 183.1168 -0.63
185.1325 C14H17+ 1 185.1325 0.08
187.1483 C14H19+ 1 187.1481 0.94
189.1273 C13H17O+ 1 189.1274 -0.36
189.1638 C14H21+ 1 189.1638 0.32
191.1432 C13H19O+ 1 191.143 1.05
197.1329 C15H17+ 1 197.1325 2.12
199.1483 C15H19+ 1 199.1481 0.62
201.1275 C14H17O+ 1 201.1274 0.48
201.164 C15H21+ 1 201.1638 1.05
203.1431 C14H19O+ 1 203.143 0.38
203.1795 C15H23+ 1 203.1794 0.26
211.1482 C16H19+ 1 211.1481 0.16
213.1637 C16H21+ 1 213.1638 -0.22
215.1426 C15H19O+ 1 215.143 -2.25
215.1797 C16H23+ 1 215.1794 1.47
217.1589 C15H21O+ 1 217.1587 0.98
225.1635 C17H21+ 1 225.1638 -1.13
227.1795 C17H23+ 1 227.1794 0.21
229.1587 C16H21O+ 1 229.1587 0.1
239.1795 C18H23+ 1 239.1794 0.48
241.1952 C18H25+ 1 241.1951 0.59
243.1746 C17H23O+ 1 243.1743 0.92
243.2105 C18H27+ 1 243.2107 -0.94
245.19 C17H25O+ 1 245.19 0.02
267.2107 C20H27+ 1 267.2107 0.07
285.2214 C20H29O+ 1 285.2213 0.29
303.2319 C20H31O2+ 1 303.2319 0.25
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
67.0543 4040.2 2
69.07 6082.7 3
71.0492 4183.3 2
79.0541 8196.4 4
81.0699 25640.2 12
83.0491 62837 31
83.0855 6773.9 3
85.0648 17696 8
93.0699 15753.6 7
95.0856 111746.1 56
97.0648 1106050 560
99.0805 11162.8 5
105.07 11889.5 6
107.0492 2745.9 1
107.0855 50916.8 25
109.0648 697548.1 353
109.1012 54130.5 27
111.0805 8299 4
119.0856 28138 14
121.0649 29744.2 15
121.1013 66059 33
123.0804 60977.4 30
123.1169 10471 5
131.0856 8783.8 4
133.1011 35666.3 18
135.0803 5283.3 2
135.1168 53870 27
137.096 10702.9 5
137.1325 12031.4 6
143.0855 7286.8 3
145.1012 30792 15
147.0809 3130.6 1
147.1168 30420 15
149.0962 11370.3 5
149.1325 32653.6 16
151.1117 13799 6
155.0854 4946.6 2
157.1011 18204.7 9
159.1168 73928.6 37
161.096 8773.6 4
161.1326 50122.9 25
163.1117 25273.7 12
163.1481 34648.9 17
169.101 4213.4 2
171.1168 29471.1 14
173.1326 40267.8 20
175.1117 14674.5 7
175.1482 50429.7 25
177.1275 76154.2 38
177.1638 96347.8 48
183.1167 8358.9 4
185.1325 43444.3 22
187.1483 24034.8 12
189.1273 19456.8 9
189.1638 224557.3 113
191.1432 17349.5 8
197.1329 16720.7 8
199.1483 24337.5 12
201.1275 4640.4 2
201.164 46832.3 23
203.1431 10683.1 5
203.1795 63018 31
211.1482 70590.9 35
213.1637 6628.8 3
215.1426 15382.9 7
215.1797 31091.1 15
217.1589 6025.7 3
225.1635 28994.8 14
227.1795 145058.1 73
229.1587 46715.2 23
239.1795 9126.2 4
241.1952 9789.8 4
243.1746 18880 9
243.2105 7345.2 3
245.19 114697.1 58
267.2107 314935.8 159
285.2214 608114.2 308
303.2319 1971582.1 999
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