ACCESSION: MSBNK-Athens_Univ-AU279106
RECORD_TITLE: Phthalamic acid; LC-ESI-QTOF; MS2; CE: Ramp 16.8-25.2 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2791

CH$NAME: Phthalamic acid
CH$NAME: 2-carbamoylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NO₃
CH$EXACT_MASS: 165.04259308
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.8-25.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.856 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 61.0389
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0499
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-d4615c463ed44e665712
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.027 C8H4NO+ 1 130.0287 -13.2
  148.0374 C8H6NO2+ 1 148.0393 -12.93
  149.022 C8H5O3+ 1 149.0233 -9.17
  150.0279 C8H6O3+ 1 150.0311 -21.81
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  130.027 320 111
  148.0374 484 168
  149.022 2864 999
  150.0279 372 129
//