ACCESSION: MSBNK-Athens_Univ-AU276206
RECORD_TITLE: 4-Aminobenzamide; LC-ESI-QTOF; MS2; CE: Ramp 15.7-23.6 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 2762

CH$NAME: 4-Aminobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₂O
CH$EXACT_MASS: 136.06366288
CH$SMILES: NC(=O)C1=CC=C(N)C=C1
CH$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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 15.7-23.6 eV
AC$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 2.381 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$FOCUSED_ION: BASE_PEAK 137.0706
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
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$SPLASH: splash10-00di-2900000000-8104bb6e6a86a7a33896
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0382 C4H5+ 1 53.0386 -6.85
  65.0381 C5H5+ 1 65.0386 -7.19
  68.0487 C4H6N+ 1 68.0495 -11.33
  92.0496 C6H6N+ 1 92.0495 1.56
  93.0547 C5[13]CH6N+ 1 93.0534 13.94
  94.0656 C6H8N+ 1 94.0651 5.25
  95.0498 C6H7O+ 1 95.0491 7.06
  95.0678 C5[13]CH8N+ 1 95.069 -13.31
  105.0452 C6H5N2+ 1 105.0447 4.38
  110.061 C6H8NO+ 1 110.06 8.5
  119.0604 C7H7N2+ 1 119.0604 0.19
  120.044 C7H6NO+ 1 120.0444 -3.54
  121.0476 C6[13]CH6NO+ 1 121.0483 -6.14
  137.0704 C7H9N2O+ 1 137.0709 -3.84
  138.0736 C6[13]CH9N2O+ 1 138.0748 -8.96
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0382 644 6
  65.0381 6248 66
  68.0487 1952 20
  92.0496 5752 60
  93.0547 624 6
  94.0656 13232 140
  95.0498 552 5
  95.0678 728 7
  105.0452 1004 10
  110.061 2736 28
  119.0604 748 7
  120.044 94332 999
  121.0476 10264 108
  137.0704 18364 194
  138.0736 1848 19
//