ACCESSION: MSBNK-LCSB-LU042752
RECORD_TITLE: Thalidomide; LC-ESI-QFT; MS2; CE: 30; 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 4523
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4521
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 622017.6806641
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$SPLASH: splash10-0a6r-0190000000-1743b55cccc97ff0db48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0298 C5H4NO- 1 94.0298 -0.32
  107.0375 C6H5NO- 1 107.0377 -1.58
  108.0456 C6H6NO- 1 108.0455 0.65
  118.0297 C7H4NO- 1 118.0298 -0.96
  134.0248 C7H4NO2- 1 134.0248 0.08
  136.0404 C7H6NO2- 1 136.0404 0.02
  162.0194 C8H4NO3- 1 162.0197 -1.4
  183.0563 C11H7N2O- 2 183.0564 -0.65
  185.0719 C11H9N2O- 1 185.072 -0.86
  211.0514 C12H7N2O2- 1 211.0513 0.27
  227.0465 C12H7N2O3- 1 227.0462 1.32
  228.0541 C12H8N2O3- 1 228.054 0.32
  229.0619 C12H9N2O3- 1 229.0619 0.06
  239.0461 C13H7N2O3- 1 239.0462 -0.51
  257.0568 C13H9N2O4- 1 257.0568 0.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  94.0298 30938.8 102
  107.0375 2697.9 8
  108.0456 17323 57
  118.0297 11448.4 38
  134.0248 19985.6 66
  136.0404 49009.5 162
  162.0194 3098.4 10
  183.0563 3297.9 10
  185.0719 11939.9 39
  211.0514 108582.2 360
  227.0465 3379 11
  228.0541 60828.3 202
  229.0619 138228 459
  239.0461 24508.5 81
  257.0568 300674.9 999
//