ACCESSION: MSBNK-CASMI_2016-SM870004
RECORD_TITLE: Phthalamic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8700

CH$NAME: Phthalamic acid
CH$NAME: 2-carbamoylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NO₃
CH$EXACT_MASS: 165.04259
CH$SMILES: NC(=O)C1=CC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
CH$LINK: CAS 94-71-3
CH$LINK: CHEBI 50736
CH$LINK: PUBCHEM CID:6957
CH$LINK: INCHIKEY CYMRPDYINXWJFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6691
CH$LINK: COMPTOX DTXSID0058980

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.959 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 101.0709
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0499
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-0900000000-e1941d8defc24c6011a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0493 C3H7O+ 1 59.0491 3.22
  65.0386 C5H5+ 1 65.0386 0.86
  72.0445 C3H6NO+ 1 72.0444 1.73
  87.0441 C4H7O2+ 1 87.0441 0.85
  93.0335 C6H5O+ 1 93.0335 0.3
  111.0439 C6H7O2+ 1 111.0441 -1.08
  120.0444 C7H6NO+ 1 120.0444 0.12
  121.0285 C7H5O2+ 1 121.0284 0.49
  121.0397 C6H5N2O+ 1 121.0396 0.53
  124.0393 C6H6NO2+ 1 124.0393 0.04
  130.0288 C8H4NO+ 1 130.0287 0.58
  138.0552 C7H8NO2+ 1 138.055 1.56
  148.0393 C8H6NO2+ 1 148.0393 0.23
  149.0234 C8H5O3+ 1 149.0233 0.6
  166.05 C8H8NO3+ 1 166.0499 0.67
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.0493 4942.5 1
  65.0386 28084.9 5
  72.0445 4916.5 1
  87.0441 48304.7 9
  93.0335 20884.8 4
  111.0439 5674.9 1
  120.0444 10746.3 2
  121.0285 193259.6 39
  121.0397 27610.4 5
  124.0393 6974.6 1
  130.0288 102436.8 21
  138.0552 11364.1 2
  148.0393 514665.7 106
  149.0234 4845701 999
  166.05 21341.4 4
//