MassBank Record: LU119803

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4-Acetylaminophenylacetic acid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU119803
RECORD_TITLE: 4-Acetylaminophenylacetic acid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1198
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6180
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6179

CH$NAME: 4-Acetylaminophenylacetic acid
CH$NAME: Actarit
CH$NAME: 2-(4-acetamidophenyl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H11NO3
CH$EXACT_MASS: 193.0739
CH$SMILES: CC(=O)NC1=CC=C(CC(O)=O)C=C1
CH$IUPAC: InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
CH$LINK: CAS 18699-02-0
CH$LINK: CHEBI 31173
CH$LINK: KEGG D01395
CH$LINK: PUBCHEM CID:2018
CH$LINK: INCHIKEY MROJXXOCABQVEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1941

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 11.791 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6270117.5625
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$SPLASH: splash10-0a4i-0900000000-3abbb4d9160f20803961
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0179 C4H3O+ 1 67.0178 0.42
  106.0651 C7H8N+ 1 106.0651 -0.46
  107.049 C7H7O+ 1 107.0491 -0.93
  135.0441 C8H7O2+ 1 135.0441 0.57
  148.0756 C9H10NO+ 1 148.0757 -0.51
  152.0706 C8H10NO2+ 1 152.0706 -0.16
  166.086 C9H12NO2+ 1 166.0863 -1.55
  176.0705 C10H10NO2+ 1 176.0706 -0.46
  194.0812 C10H12NO3+ 1 194.0812 0.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  67.0179 11419.9 1
  106.0651 6398536.5 999
  107.049 136499 21
  135.0441 10983 1
  148.0756 1953180.5 304
  152.0706 154023.1 24
  166.086 25756.4 4
  176.0705 21901.6 3
  194.0812 267913.9 41
//