ACCESSION: MSBNK-LCSB-LU054655
RECORD_TITLE: Salicylamide; 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 546
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3029
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3027
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Salicylamide
CH$NAME: 2-hydroxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.0477
CH$SMILES: NC(=O)C1=CC=CC=C1O
CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
CH$LINK: CAS 65-45-2
CH$LINK: CHEBI 32114
CH$LINK: KEGG D01811
CH$LINK: PUBCHEM CID:5147
CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4963

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

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0404
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3546739.763672
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$SPLASH: splash10-0006-9200000000-74e8bf4e2d07408c1e53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 -0.22
  65.0397 C5H5- 1 65.0397 0.23
  90.035 C6H4N- 1 90.0349 0.8
  91.019 C6H3O- 1 91.0189 0.27
  92.0507 C6H6N- 1 92.0506 0.94
  93.0346 C6H5O- 1 93.0346 0.2
  116.0142 C7H2NO- 1 116.0142 -0.28
  118.0299 C7H4NO- 1 118.0298 0.31
  136.0404 C7H6NO2- 1 136.0404 -0.04
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0033 11297.1 36
  65.0397 20956.2 66
  90.035 13405.1 42
  91.019 157268.9 501
  92.0507 11514.6 36
  93.0346 313403.6 999
  116.0142 6638.8 21
  118.0299 150331.2 479
  136.0404 13332.1 42
//