ACCESSION: MSBNK-CASMI_2016-SM811402
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 8114

CH$NAME: 4-Aminobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₂O
CH$EXACT_MASS: 136.06366
CH$SMILES: C1=CC(=CC=C1C(=O)N)N
CH$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 0.476 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 152.1432
MS$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$SPLASH: splash10-00di-1900000000-ce01d2f426643438112b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.04
  68.0495 C4H6N+ 1 68.0495 0.93
  77.0386 C6H5+ 1 77.0386 0.02
  81.07 C6H9+ 1 81.0699 1.5
  92.0495 C6H6N+ 1 92.0495 -0.08
  93.0572 C6H7N+ 1 93.0573 -0.58
  94.0651 C6H8N+ 1 94.0651 -0.1
  95.0492 C6H7O+ 1 95.0491 0.2
  110.0601 C6H8NO+ 1 110.06 0.1
  119.0604 C7H7N2+ 1 119.0604 0.14
  120.0444 C7H6NO+ 1 120.0444 -0.07
  137.0709 C7H9N2O+ 1 137.0709 -0.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0386 897721.1 4
  68.0495 462380.6 2
  77.0386 372947.9 1
  81.07 263630.2 1
  92.0495 5325992.5 24
  93.0572 306843.3 1
  94.0651 42650020 192
  95.0492 442725.7 1
  110.0601 894586.9 4
  119.0604 251203.7 1
  120.0444 221510864 999
  137.0709 69466024 313
//