ACCESSION: MSBNK-LCSB-LU042753
RECORD_TITLE: Thalidomide; LC-ESI-QFT; MS2; CE: 45; 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 4447
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4445
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 461878.7304688
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$SPLASH: splash10-0bvl-2970000000-1e251d07e623c9fbe2a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0351 C4H4N- 1 66.0349 2.37
  91.0301 C5H3N2- 1 91.0302 -0.48
  94.0299 C5H4NO- 1 94.0298 0.17
  106.0297 C6H4NO- 1 106.0298 -1.76
  107.0377 C6H5NO- 1 107.0377 0.05
  108.0455 C6H6NO- 1 108.0455 -0.06
  118.0298 C7H4NO- 1 118.0298 0
  119.0249 C6H3N2O- 1 119.0251 -1.28
  134.0248 C7H4NO2- 1 134.0248 0.08
  135.0328 C7H5NO2- 1 135.0326 1.46
  136.0404 C7H6NO2- 1 136.0404 0.13
  158.0611 C10H8NO- 1 158.0611 -0.26
  162.0195 C8H4NO3- 1 162.0197 -0.93
  183.0563 C11H7N2O- 2 183.0564 -0.57
  184.0639 C11H8N2O- 1 184.0642 -1.79
  185.072 C11H9N2O- 1 185.072 -0.28
  211.0513 C12H7N2O2- 1 211.0513 0.05
  227.0461 C12H7N2O3- 1 227.0462 -0.43
  228.0541 C12H8N2O3- 1 228.054 0.38
  229.0618 C12H9N2O3- 1 229.0619 -0.08
  239.0464 C13H7N2O3- 1 239.0462 0.96
  257.0567 C13H9N2O4- 1 257.0568 -0.24
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  66.0351 2452.1 22
  91.0301 2265.9 20
  94.0299 85358.5 787
  106.0297 2086.8 19
  107.0377 43319.6 399
  108.0455 49293.8 454
  118.0298 60474.5 557
  119.0249 7997.3 73
  134.0248 51032.7 470
  135.0328 2171 20
  136.0404 53483.8 493
  158.0611 2227.5 20
  162.0195 4571.1 42
  183.0563 8952.4 82
  184.0639 2732.1 25
  185.072 17631.1 162
  211.0513 108285.8 999
  227.0461 3431.3 31
  228.0541 51758.8 477
  229.0618 64426.5 594
  239.0464 7727.6 71
  257.0567 31960.5 294
//