MassBank Record: SM870004



 Phthalamic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //