ACCESSION: MSBNK-CASMI_2016-SM803501
RECORD_TITLE: 3`-Aminoacetophenone; 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 8035

CH$NAME: 3`-Aminoacetophenone
CH$NAME: 1-(3-aminophenyl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉NO
CH$EXACT_MASS: 135.06841
CH$SMILES: CC(=O)C1=CC(N)=CC=C1
CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3
CH$LINK: CAS 99-03-6
CH$LINK: PUBCHEM CID:7417
CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106518
CH$LINK: COMPTOX DTXSID0021830

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

MS$FOCUSED_ION: BASE_PEAK 136.0754
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757
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$SPLASH: splash10-000l-6900000000-31b17dd6ec6e56c98467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 4.13
  65.0387 C5H5+ 1 65.0386 1.21
  77.0385 C6H5+ 1 77.0386 -1.26
  91.0542 C7H7+ 1 91.0542 -0.26
  93.0571 C6H7N+ 1 93.0573 -1.89
  94.0651 C6H8N+ 1 94.0651 -0.26
  95.0491 C6H7O+ 1 95.0491 -0.29
  119.0491 C8H7O+ 1 119.0491 -0.03
  136.0756 C8H10NO+ 1 136.0757 -0.44
  147.0552 C8H7N2O+ 1 147.0553 -0.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0388 92348.6 1
  65.0387 111226.1 1
  77.0385 288710 4
  91.0542 5392168 77
  93.0571 172998.2 2
  94.0651 48843736 704
  95.0491 254106.3 3
  119.0491 1517991.2 21
  136.0756 69262312 999
  147.0552 134060.3 1
//