ACCESSION: MSBNK-LCSB-LU091201
RECORD_TITLE: 4-Aminobenzamide; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 912
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1353
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1351
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Aminobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₂O
CH$EXACT_MASS: 136.0637
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.658 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5330841.90625
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 2.99.2

PK$SPLASH: splash10-00di-1900000000-c5a4669a7c10a1dceb9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 1.01
  68.0495 C4H6N+ 1 68.0495 0.53
  86.0037 C6N+ 1 86.0025 13.41
  92.0495 C6H6N+ 1 92.0495 -0.12
  94.0651 C6H8N+ 1 94.0651 -0.01
  95.049 C6H7O+ 1 95.0491 -1.44
  110.06 C6H8NO+ 1 110.06 0.03
  120.0444 C7H6NO+ 1 120.0444 -0.1
  137.0709 C7H9N2O+ 1 137.0709 -0.1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0386 7683.3 3
  68.0495 3221 1
  86.0037 10145.6 4
  92.0495 22060.5 8
  94.0651 506631.9 204
  95.049 4319.2 1
  110.06 7554.8 3
  120.0444 2475677.2 999
  137.0709 771774.6 311
//