ACCESSION: MSBNK-LCSB-LU107204
RECORD_TITLE: 17-Methyltestosterone; LC-ESI-QFT; MS2; CE: 60; 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 9433
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9431
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 6211729.1875
MS$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$SPLASH: splash10-052b-7900000000-5a79f51d65503a2d92be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.83
53.0386 C4H5+ 1 53.0386 0.03
55.0179 C3H3O+ 1 55.0178 1.16
55.0543 C4H7+ 1 55.0542 0.73
57.0335 C3H5O+ 1 57.0335 -0.12
57.0699 C4H9+ 1 57.0699 0.94
65.0386 C5H5+ 1 65.0386 0.15
67.0542 C5H7+ 1 67.0542 0.02
69.0335 C4H5O+ 1 69.0335 0.25
69.0698 C5H9+ 1 69.0699 -0.42
71.0491 C4H7O+ 1 71.0491 -0.69
77.0383 C6H5+ 1 77.0386 -3.56
79.0542 C6H7+ 1 79.0542 0.14
81.0699 C6H9+ 1 81.0699 0.35
83.0492 C5H7O+ 1 83.0491 0.18
83.0855 C6H11+ 1 83.0855 -0.01
85.0649 C5H9O+ 1 85.0648 0.73
91.0543 C7H7+ 1 91.0542 0.68
93.0699 C7H9+ 1 93.0699 0.62
94.0415 C6H6O+ 1 94.0413 2.11
95.0492 C6H7O+ 1 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.5
97.0648 C6H9O+ 1 97.0648 0.56
105.0699 C8H9+ 1 105.0699 0.47
107.0491 C7H7O+ 1 107.0491 -0.02
107.0856 C8H11+ 1 107.0855 0.62
109.0648 C7H9O+ 1 109.0648 0.48
111.0803 C7H11O+ 1 111.0804 -0.96
115.054 C9H7+ 1 115.0542 -1.86
117.0699 C9H9+ 1 117.0699 -0.06
119.0856 C9H11+ 1 119.0855 0.71
121.0648 C8H9O+ 1 121.0648 0.39
121.1012 C9H13+ 1 121.1012 0.07
123.0805 C8H11O+ 1 123.0804 0.19
123.1168 C9H15+ 1 123.1168 -0.12
125.096 C8H13O+ 1 125.0961 -0.55
128.0621 C10H8+ 1 128.0621 0.33
129.0699 C10H9+ 1 129.0699 0.11
131.0856 C10H11+ 1 131.0855 0.27
133.1012 C10H13+ 1 133.1012 0.31
135.0802 C9H11O+ 1 135.0804 -1.52
135.1169 C10H15+ 1 135.1168 0.23
137.0962 C9H13O+ 1 137.0961 0.66
137.1325 C10H17+ 1 137.1325 -0.18
141.07 C11H9+ 1 141.0699 0.54
142.0775 C11H10+ 1 142.0777 -1.7
143.0855 C11H11+ 1 143.0855 0.05
144.0933 C11H12+ 1 144.0934 -0.36
145.1012 C11H13+ 1 145.1012 0.3
147.0803 C10H11O+ 1 147.0804 -0.74
147.1169 C11H15+ 1 147.1168 0.24
149.0962 C10H13O+ 1 149.0961 0.54
149.1326 C11H17+ 1 149.1325 0.58
151.1115 C10H15O+ 1 151.1117 -1.85
155.0858 C12H11+ 1 155.0855 1.47
156.0932 C12H12+ 1 156.0934 -0.67
157.1013 C12H13+ 1 157.1012 0.52
158.1088 C12H14+ 1 158.109 -1.49
159.1169 C12H15+ 1 159.1168 0.36
161.0961 C11H13O+ 1 161.0961 -0.02
161.1325 C12H17+ 1 161.1325 0.02
163.1119 C11H15O+ 1 163.1117 1.04
163.1479 C12H19+ 1 163.1481 -1.35
169.1012 C13H13+ 1 169.1012 0.42
170.109 C13H14+ 1 170.109 -0.01
171.1169 C13H15+ 1 171.1168 0.63
173.1325 C13H17+ 1 173.1325 0.22
175.1117 C12H15O+ 1 175.1117 -0.05
175.1483 C13H19+ 1 175.1481 0.86
177.1274 C12H17O+ 1 177.1274 0.33
177.1636 C13H21+ 1 177.1638 -0.84
181.1004 C14H13+ 1 181.1012 -4.22
183.117 C14H15+ 1 183.1168 0.87
185.1326 C14H17+ 1 185.1325 0.9
187.1483 C14H19+ 1 187.1481 0.86
189.1272 C13H17O+ 1 189.1274 -0.76
189.1639 C14H21+ 1 189.1638 0.41
196.1245 C15H16+ 1 196.1247 -0.77
197.1324 C15H17+ 1 197.1325 -0.59
199.1484 C15H19+ 1 199.1481 1.23
201.1272 C14H17O+ 1 201.1274 -1.11
201.1638 C15H21+ 1 201.1638 -0.09
211.1483 C16H19+ 1 211.1481 0.81
213.1638 C16H21+ 1 213.1638 0.07
215.1428 C15H19O+ 1 215.143 -1.12
215.1791 C16H23+ 1 215.1794 -1.65
225.1638 C17H21+ 1 225.1638 0.23
227.1793 C17H23+ 1 227.1794 -0.53
229.1585 C16H21O+ 1 229.1587 -0.84
241.1949 C18H25+ 1 241.1951 -0.68
243.1736 C17H23O+ 1 243.1743 -3.04
245.1901 C17H25O+ 1 245.19 0.58
252.187 C19H24+ 1 252.1873 -0.96
267.2111 C20H27+ 1 267.2107 1.55
285.2215 C20H29O+ 1 285.2213 0.61
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
53.0022 5425.1 2
53.0386 11106.4 5
55.0179 25988.8 12
55.0543 36323.7 17
57.0335 2357.9 1
57.0699 6669.6 3
65.0386 6677.6 3
67.0542 103131.4 51
69.0335 9238.2 4
69.0698 80903 40
71.0491 12859.7 6
77.0383 3737.8 1
79.0542 235321.5 116
81.0699 276659.4 136
83.0492 133333.9 66
83.0855 14738.6 7
85.0649 5400.7 2
91.0543 84903.5 42
93.0699 231822.8 114
94.0415 5176.2 2
95.0492 26218.9 12
95.0856 287302.7 142
97.0648 2017915.1 999
105.0699 143314.2 70
107.0491 19585.4 9
107.0856 232448.6 115
109.0648 1892013.1 936
111.0803 11953.9 5
115.054 2942.9 1
117.0699 28926.3 14
119.0856 176585.3 87
121.0648 74357.2 36
121.1012 166648.7 82
123.0805 241146.8 119
123.1168 16590.8 8
125.096 5648.9 2
128.0621 2530.3 1
129.0699 15899.7 7
131.0856 65557.4 32
133.1012 133824.1 66
135.0802 12867 6
135.1169 50822.8 25
137.0962 21283.5 10
137.1325 9050.1 4
141.07 4833 2
142.0775 8104.7 4
143.0855 36228.6 17
144.0933 4828.6 2
145.1012 74869.8 37
147.0803 7073.9 3
147.1169 59428.6 29
149.0962 37326.3 18
149.1326 36694.9 18
151.1115 5057.7 2
155.0858 18806.4 9
156.0932 9964.2 4
157.1013 53772.9 26
158.1088 3221.5 1
159.1169 84617.6 41
161.0961 11500.8 5
161.1325 47532.4 23
163.1119 24771.1 12
163.1479 8158 4
169.1012 21193.6 10
170.109 4174.1 2
171.1169 50189.7 24
173.1325 32042.3 15
175.1117 7839.8 3
175.1483 24525.6 12
177.1274 28274.3 13
177.1636 9968.7 4
181.1004 3259 1
183.117 19940.4 9
185.1326 39368.7 19
187.1483 29024.2 14
189.1272 9827 4
189.1639 24882.8 12
196.1245 3204.6 1
197.1324 14928.8 7
199.1484 14342.4 7
201.1272 3890.7 1
201.1638 17556.5 8
211.1483 25041.6 12
213.1638 2688.1 1
215.1428 8691.2 4
215.1791 6230.9 3
225.1638 11203 5
227.1793 37601.9 18
229.1585 4674.4 2
241.1949 2606.7 1
243.1736 2944.2 1
245.1901 4744.4 2
252.187 4942.5 2
267.2111 11204.2 5
285.2215 5425.1 2
//
