MSBNK-CASMI_2016-SM805302.txt

ACCESSION: MSBNK-CASMI_2016-SM805302
RECORD_TITLE: 4`-Aminoacetanilide; 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 8053
CH$NAME: 4`-Aminoacetanilide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H10N2O
CH$EXACT_MASS: 150.07931
CH$SMILES: CC(=O)NC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
CH$LINK: CAS 122-80-5
CH$LINK: PUBCHEM CID:31230
CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10297844
CH$LINK: COMPTOX DTXSID7024455
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.423 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 96.0442
MS$FOCUSED_ION: PRECURSOR_M/Z 151.0866
MS$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: splash10-0zfr-0900000000-e4150d50c528b5c972ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.16
  82.0651 C5H8N+ 1 82.0651 -0.69
  92.0494 C6H6N+ 1 92.0495 -0.82
  93.0572 C6H7N+ 1 93.0573 -1.32
  106.065 C7H8N+ 1 106.0651 -0.86
  108.0681 C6H8N2+ 1 108.0682 -0.67
  109.0759 C6H9N2+ 1 109.076 -0.72
  110.0599 C6H8NO+ 1 110.06 -0.94
  133.0759 C8H9N2+ 1 133.076 -0.89
  134.06 C8H8NO+ 1 134.06 -0.05
  151.0865 C8H11N2O+ 1 151.0866 -0.83
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0386 243073 3
  82.0651 257019.7 3
  92.0494 5920664.5 79
  93.0572 296268.1 3
  106.065 486304.4 6
  108.0681 1536534.5 20
  109.0759 55484264 743
  110.0599 2449283.2 32
  133.0759 3815480.5 51
  134.06 143412.6 1
  151.0865 74547112 999
//