ACCESSION: MSBNK-LCSB-LU042756
RECORD_TITLE: Thalidomide; LC-ESI-QFT; MS2; CE: 90; 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 4434
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4432
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 550823.9228516
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$SPLASH: splash10-066u-6900000000-ea3e7b4b381e65a7c9a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.31
  66.0349 C4H4N- 1 66.0349 -0.17
  67.019 C4H3O- 1 67.0189 1.16
  68.0143 C3H2NO- 1 68.0142 1.17
  78.035 C5H4N- 1 78.0349 0.6
  90.035 C6H4N- 1 90.0349 0.57
  91.0302 C5H3N2- 1 91.0302 -0.06
  92.0142 C5H2NO- 1 92.0142 0.59
  94.0299 C5H4NO- 1 94.0298 0.49
  95.0139 C5H3O2- 1 95.0139 0.52
  106.0299 C6H4NO- 1 106.0298 0.54
  107.0377 C6H5NO- 1 107.0377 0.27
  108.0455 C6H6NO- 1 108.0455 -0.34
  118.0299 C7H4NO- 1 118.0298 0.13
  119.025 C6H3N2O- 1 119.0251 -0.39
  134.0249 C7H4NO2- 1 134.0248 0.99
  136.0403 C7H6NO2- 1 136.0404 -0.66
  182.0486 C11H6N2O- 2 182.0486 0
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.9986 11707.6 169
  66.0349 16408.2 237
  67.019 7119.2 103
  68.0143 2750.8 39
  78.035 10014.4 144
  90.035 9448.1 136
  91.0302 8745.8 126
  92.0142 9752.4 141
  94.0299 65875.1 953
  95.0139 5671.6 82
  106.0299 5654.4 81
  107.0377 69012.6 999
  108.0455 24402.5 353
  118.0299 63746.2 922
  119.025 24757.6 358
  134.0249 9246.1 133
  136.0403 3167.8 45
  182.0486 3516.6 50
//