ACCESSION: MSBNK-LCSB-LU042755
RECORD_TITLE: Thalidomide; LC-ESI-QFT; MS2; CE: 75; 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 4440
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4437
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 535334.0175781
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-4900000000-0354536dffa9acdee12d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.2
66.035 C4H4N- 1 66.0349 0.87
67.0189 C4H3O- 1 67.0189 -0.2
68.0142 C3H2NO- 1 68.0142 -0.06
78.0349 C5H4N- 1 78.0349 0.01
90.0349 C6H4N- 1 90.0349 -0.45
91.0302 C5H3N2- 1 91.0302 -0.23
92.0142 C5H2NO- 1 92.0142 0.59
94.0299 C5H4NO- 1 94.0298 0.33
95.0139 C5H3O2- 1 95.0139 0.28
106.03 C6H4NO- 1 106.0298 1.26
107.0377 C6H5NO- 1 107.0377 0.41
108.0455 C6H6NO- 1 108.0455 0.43
118.0299 C7H4NO- 1 118.0298 0.52
119.0251 C6H3N2O- 1 119.0251 0.25
134.0247 C7H4NO2- 1 134.0248 -0.03
135.0326 C7H5NO2- 1 135.0326 0.22
136.0404 C7H6NO2- 1 136.0404 -0.32
146.025 C8H4NO2- 1 146.0248 1.98
152.0352 C7H6NO3- 1 152.0353 -1.05
182.0487 C11H6N2O- 1 182.0486 1
183.0564 C11H7N2O- 2 183.0564 0.18
185.0727 C11H9N2O- 1 185.072 3.68
211.0507 C12H7N2O2- 1 211.0513 -2.77
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.9986 9317 115
66.035 12220.3 151
67.0189 4010.5 49
68.0142 2037.6 25
78.0349 6529.9 81
90.0349 5487.7 68
91.0302 6334.2 78
92.0142 5925.6 73
94.0299 80404.3 999
95.0139 5854.2 72
106.03 7842.7 97
107.0377 80207.6 996
108.0455 48155.5 598
118.0299 79626.1 989
119.0251 24026.5 298
134.0247 21281.7 264
135.0326 1725.3 21
136.0404 10763.6 133
146.025 2075.6 25
152.0352 3403.9 42
182.0487 2034.4 25
183.0564 4984 61
185.0727 2461.9 30
211.0507 2837.9 35
//
