ACCESSION: MSBNK-UFZ-WANA264813D9F1PH
RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 3-Aminoacetophenon
CH$NAME: 1-(3-aminophenyl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉NO
CH$EXACT_MASS: 135.068413908
CH$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$LINK: CHEBI 182866
CH$LINK: PUBCHEM CID:7417
CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106518
CH$LINK: COMPTOX DTXSID0021830

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.955 min

MS$FOCUSED_ION: BASE_PEAK 108.0808
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6066010
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 3.11.2

PK$SPLASH: splash10-000i-1900000000-04e42707abdcd9368562
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.47
  94.0651 C6H8N+ 1 94.0651 -0.38
  108.081 C7H10N+ 1 108.0808 2.35
  119.0491 C8H7O+ 1 119.0491 -0.39
  136.0756 C8H10NO+ 1 136.0757 -0.68
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0542 61116.9 48
  94.0651 130346.8 103
  108.081 1561.6 1
  119.0491 34983.7 27
  136.0756 1256585.4 999
//