ACCESSION: MSBNK-LCSB-LU107201
RECORD_TITLE: 17-Methyltestosterone; LC-ESI-QFT; MS2; CE: 15; 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 9476
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9475
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 7519918.25
MS$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$SPLASH: splash10-0udi-0009000000-308118a0608e385ff25f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0491 C5H7O+ 1 83.0491 -1.01
95.0855 C7H11+ 1 95.0855 -0.14
97.0648 C6H9O+ 1 97.0648 0.17
109.0647 C7H9O+ 1 109.0648 -0.43
123.0808 C8H11O+ 1 123.0804 2.55
177.1273 C12H17O+ 1 177.1274 -0.36
177.1638 C13H21+ 1 177.1638 0.02
185.1325 C14H17+ 1 185.1325 -0.09
189.1639 C14H21+ 1 189.1638 0.41
201.1637 C15H21+ 1 201.1638 -0.24
203.1797 C15H23+ 1 203.1794 1.16
211.1478 C16H19+ 1 211.1481 -1.43
227.1795 C17H23+ 1 227.1794 0.34
229.1588 C16H21O+ 1 229.1587 0.43
245.1896 C17H25O+ 1 245.19 -1.54
267.2109 C20H27+ 1 267.2107 0.52
285.2213 C20H29O+ 1 285.2213 0.18
303.2318 C20H31O2+ 1 303.2319 -0.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
83.0491 7136.3 1
95.0855 9029.2 1
97.0648 142742.7 22
109.0647 67750.5 10
123.0808 7631.9 1
177.1273 9184.6 1
177.1638 19282.6 3
185.1325 6883.4 1
189.1639 54591.9 8
201.1637 8308 1
203.1797 13652.8 2
211.1478 11582.1 1
227.1795 26571.8 4
229.1588 8594.8 1
245.1896 17250.3 2
267.2109 65046.3 10
285.2213 252768.8 39
303.2318 6396209 999
//
