ACCESSION: MSBNK-LCSB-LU115553
RECORD_TITLE: Salicylanilide; 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 1155
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4478
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4476
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Salicylanilide
CH$NAME: 2-hydroxy-N-phenylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁NO₂
CH$EXACT_MASS: 213.0790
CH$SMILES: OC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)
CH$LINK: CAS 87-17-2
CH$LINK: CHEBI 239133
CH$LINK: KEGG C18915
CH$LINK: PUBCHEM CID:6872
CH$LINK: INCHIKEY WKEDVNSFRWHDNR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6610

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

MS$FOCUSED_ION: BASE_PEAK 212.0716
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 71185671.46289
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$SPLASH: splash10-0006-9030000000-121304c91d78c5d469b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.07
  91.019 C6H3O- 1 91.0189 1.05
  92.0506 C6H6N- 1 92.0506 0.39
  93.0345 C6H5O- 1 93.0346 -0.7
  118.0298 C7H4NO- 1 118.0298 -0.15
  119.014 C7H3O2- 1 119.0139 0.89
  136.0402 C7H6NO2- 1 136.0404 -1.78
  169.0659 C12H9O- 1 169.0659 0
  194.0611 C13H8NO- 1 194.0611 -0.24
  211.0632 C13H9NO2- 1 211.0639 -3.23
  212.0717 C13H10NO2- 1 212.0717 -0.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0397 62718.5 3
  91.019 109324.9 6
  92.0506 13693519 816
  93.0345 16751640 999
  118.0298 185743.4 11
  119.014 51855.1 3
  136.0402 25334.3 1
  169.0659 106629.5 6
  194.0611 454662.6 27
  211.0632 18702.3 1
  212.0717 13039431 777
//