ACCESSION: MSBNK-LCSB-LU042754
RECORD_TITLE: Thalidomide; 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 427
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 4457
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4455
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Thalidomide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H10N2O4
CH$EXACT_MASS: 258.0641
CH$SMILES: O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
CH$LINK: CAS
50-35-1
CH$LINK: CHEBI
74947
CH$LINK: KEGG
C07910
CH$LINK: PUBCHEM
CID:5426
CH$LINK: INCHIKEY
UEJJHQNACJXSKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5233
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 16.757 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 291.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 257.0568
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 568658.0595703
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: splash10-0aou-3910000000-19940b0b041ba51e96e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.54
66.0349 C4H4N- 1 66.0349 -0.29
67.019 C4H3O- 1 67.0189 0.48
68.0143 C3H2NO- 1 68.0142 1.51
78.0349 C5H4N- 1 78.0349 -0.09
91.0302 C5H3N2- 1 91.0302 -0.06
92.0142 C5H2NO- 1 92.0142 0.17
94.0299 C5H4NO- 1 94.0298 0.33
95.014 C5H3O2- 1 95.0139 1.32
106.0299 C6H4NO- 1 106.0298 1.04
107.0377 C6H5NO- 1 107.0377 0.34
108.0455 C6H6NO- 1 108.0455 0.36
118.0299 C7H4NO- 1 118.0298 0.52
119.0251 C6H3N2O- 1 119.0251 0.13
134.0248 C7H4NO2- 1 134.0248 0.42
135.0327 C7H5NO2- 1 135.0326 1.23
136.0404 C7H6NO2- 1 136.0404 -0.21
146.0249 C8H4NO2- 1 146.0248 0.93
152.0354 C7H6NO3- 1 152.0353 0.36
158.0615 C10H8NO- 1 158.0611 2.54
182.0483 C11H6N2O- 2 182.0486 -1.43
183.0568 C11H7N2O- 1 183.0564 2.26
184.0642 C11H8N2O- 1 184.0642 0.11
185.072 C11H9N2O- 1 185.072 -0.28
211.0513 C12H7N2O2- 1 211.0513 -0.09
228.0538 C12H8N2O3- 1 228.054 -0.89
229.0617 C12H9N2O3- 1 229.0619 -0.68
257.0565 C13H9N2O4- 1 257.0568 -0.95
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.9986 4939.1 41
66.0349 9214.8 77
67.019 3024.5 25
68.0143 3692.3 30
78.0349 2913.6 24
91.0302 5607 47
92.0142 4110 34
94.0299 119086.3 999
95.014 5954.8 49
106.0299 7330.1 61
107.0377 96905.8 812
108.0455 81948.7 687
118.0299 103997.3 872
119.0251 19050.9 159
134.0248 49472.9 415
135.0327 3901.5 32
136.0404 36094.9 302
146.0249 3026.5 25
152.0354 4377.1 36
158.0615 2482.3 20
182.0483 1619.5 13
183.0568 11505.8 96
184.0642 3156.1 26
185.072 5761.6 48
211.0513 41405.8 347
228.0538 13509.9 113
229.0617 9131.4 76
257.0565 2321 19
//
