MassBank Record: SM803501



 3`-Aminoacetophenone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 21106518
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //