ACCESSION: MSBNK-LCSB-LU119804
RECORD_TITLE: 4-Acetylaminophenylacetic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 6183
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6181
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6180812.875
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$SPLASH: splash10-0a4i-0900000000-82aaa2273262c57e1805
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0177 C4H3O+ 1 67.0178 -1.63
  79.0542 C6H7+ 1 79.0542 0.2
  93.0575 C6H7N+ 1 93.0573 1.88
  106.0651 C7H8N+ 1 106.0651 -0.53
  107.049 C7H7O+ 1 107.0491 -1.29
  135.0442 C8H7O2+ 1 135.0441 1.36
  148.0756 C9H10NO+ 1 148.0757 -0.41
  152.0706 C8H10NO2+ 1 152.0706 -0.26
  166.0863 C9H12NO2+ 1 166.0863 0.19
  176.0706 C10H10NO2+ 1 176.0706 -0.2
  194.0814 C10H12NO3+ 1 194.0812 1.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0177 8933.8 1
  79.0542 34895.3 4
  93.0575 14093.4 1
  106.0651 8109021.5 999
  107.049 97785.2 12
  135.0442 13127.1 1
  148.0756 335306.6 41
  152.0706 67353.5 8
  166.0863 15296.5 1
  176.0706 12775 1
  194.0814 16413.6 2
//