ACCESSION: MSBNK-LCSB-LU042751
RECORD_TITLE: Thalidomide; 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 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 4431
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4428
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 594759.3056641
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: splash10-0a4i-0090000000-45db2888d5abe86a06fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
94.03 C5H4NO- 1 94.0298 2.03
108.0456 C6H6NO- 1 108.0455 1.49
134.0251 C7H4NO2- 1 134.0248 2.93
136.0405 C7H6NO2- 1 136.0404 0.8
162.0202 C8H4NO3- 2 162.0197 3.4
185.0717 C11H9N2O- 1 185.072 -1.6
211.0514 C12H7N2O2- 1 211.0513 0.34
228.0544 C12H8N2O3- 1 228.054 1.65
229.0618 C12H9N2O3- 1 229.0619 -0.34
239.0463 C13H7N2O3- 1 239.0462 0.19
257.0569 C13H9N2O4- 1 257.0568 0.47
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
94.03 4132.9 5
108.0456 1787.8 2
134.0251 4213.8 5
136.0405 16551.3 23
162.0202 2001 2
185.0717 2911.1 4
211.0514 32328.3 45
228.0544 14250.7 20
229.0618 67749.5 95
239.0463 12990.4 18
257.0569 705139.3 999
//
