ACCESSION: MSBNK-CASMI_2016-SM865901
RECORD_TITLE: 4-Aminobenzamide; 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 8659

CH$NAME: 4-Aminobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₂O
CH$EXACT_MASS: 136.06366
CH$SMILES: NC(=O)c1ccc(N)cc1
CH$IUPAC: InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
CH$LINK: CAS 2835-68-9
CH$LINK: PUBCHEM CID:76079
CH$LINK: INCHIKEY QIKYZXDTTPVVAC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68568
CH$LINK: COMPTOX DTXSID7038814

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 0.544 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 137.0708
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
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$SPLASH: splash10-00di-1900000000-5d248934c0d724704a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.04
  68.0495 C4H6N+ 1 68.0495 0.6
  77.0384 C6H5+ 1 77.0386 -1.76
  81.07 C6H9+ 1 81.0699 0.94
  92.0495 C6H6N+ 1 92.0495 -0.08
  94.0651 C6H8N+ 1 94.0651 -0.02
  95.0492 C6H7O+ 1 95.0491 0.28
  109.0648 C7H9O+ 1 109.0648 -0.28
  110.06 C6H8NO+ 1 110.06 -0.25
  120.0444 C7H6NO+ 1 120.0444 0
  137.0709 C7H9N2O+ 1 137.0709 -0.32
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0386 235662.6 3
  68.0495 96877.5 1
  77.0384 110077.1 1
  81.07 131798.4 1
  92.0495 1715663.6 25
  94.0651 12418693 184
  95.0492 138288.8 2
  109.0648 123612.9 1
  110.06 202360.2 3
  120.0444 67236744 999
  137.0709 20974796 311
//