ACCESSION: MSBNK-LCSB-LU137155
RECORD_TITLE: 5-Chlorosalicylanilide; 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 1371
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4721
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4719
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 5-Chlorosalicylanilide
CH$NAME: 5-chloro-2-hydroxy-N-phenylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀ClNO₂
CH$EXACT_MASS: 247.0400
CH$SMILES: OC1=C(C=C(Cl)C=C1)C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H10ClNO2/c14-9-6-7-12(16)11(8-9)13(17)15-10-4-2-1-3-5-10/h1-8,16H,(H,15,17)
CH$LINK: CAS 4638-48-6
CH$LINK: PUBCHEM CID:14869
CH$LINK: INCHIKEY KGYNGVVNFRUOOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14179

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 18.244 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 246.0327
MS$FOCUSED_ION: PRECURSOR_M/Z 246.0327
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 91546317.875
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$SPLASH: splash10-004l-5900000000-071ab268a46b0df87abf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 2 65.0033 -0.04
  89.0032 C6HO- 2 89.0033 -0.95
  91.019 C6H3O- 2 91.0189 0.34
  92.0506 C6H6N- 1 92.0506 0.13
  93.0346 C6H5O- 2 93.0346 0.56
  124.98 C6H2ClO- 1 124.98 -0.07
  126.9956 C6H4ClO- 1 126.9956 -0.14
  133.0166 C7H3NO2- 1 133.0169 -2.42
  151.9908 C7H3ClNO- 2 151.9909 -0.59
  164.0506 C12H6N- 1 164.0506 0.05
  166.0658 C12H8N- 1 166.0662 -2.31
  192.0449 C13H6NO- 1 192.0455 -3.06
  203.0267 C12H8ClO- 1 203.0269 -1
  210.0561 C13H8NO2- 1 210.0561 0.39
  228.0225 C13H7ClNO- 1 228.0222 1.53
  246.0325 C13H9ClNO2- 1 246.0327 -1.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0033 19111.1 2
  89.0032 28046.4 3
  91.019 1731007.8 210
  92.0506 2914791 354
  93.0346 84353.1 10
  124.98 235855.1 28
  126.9956 8219075 999
  133.0166 16655.1 2
  151.9908 25379 3
  164.0506 9755 1
  166.0658 14556.7 1
  192.0449 9618 1
  203.0267 11841.9 1
  210.0561 12719.8 1
  228.0225 16741.8 2
  246.0325 42347.5 5
//