ACCESSION: MSBNK-UvA_IBED-UI000701
RECORD_TITLE: n-ethyl-3-hydroxybenzamide; LC-ESI-QTOF; MS2; CE: 22.5 eV; R=30000-60000; [M+H]+
DATE: 2024.08.27
AUTHORS: Rick Helmus, Ingrida Bagdonaite
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2024 by Institute for Biodiversity and Ecosystem Dynamics, University of Amsterdam
PUBLICATION: Helmus, R .; Bagdonaite, I.; et al., Comprehensive mass spectrometry workflows to systematically elucidate transformation processes of organic micropollutants: a case-study on photodegradation of four pharmaceuticals (submitted).
COMMENT: CONFIDENCE standard compound
COMMENT: TC 8

CH$NAME: n-ethyl-3-hydroxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.0789786
CH$SMILES: CCNC(=O)C1=CC(=CC=C1)O
CH$IUPAC: InChI=1S/C9H11NO2/c1-2-10-9(12)7-4-3-5-8(11)6-7/h3-6,11H,2H2,1H3,(H,10,12)
CH$LINK: CAS 15788-98-4
CH$LINK: PUBCHEM CID:13175248
CH$LINK: INCHIKEY XEARKGOSBVSNJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18960647

AC$INSTRUMENT: maXis 4G (Bruker)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 22.5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 30000-60000
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Eclipse Plus C18, 2.1 x 150mm, 3.5um
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5% B at 0 min, 100% B at 13 min, 100% B at 14 min, 5 min equilibration at 5% B
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.121 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 166.0863
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE internal via Bruker DataAnalysis
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-00di-1900000000-ac018e01d81e75df4a19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0329 C6H5O+ 1 93.0335 -5.87
  95.0487 C6H7O+ 1 95.0491 -4.52
  121.0283 C7H5O2+ 1 121.0284 -0.56
  166.086 C9H12NO2+ 1 166.0863 -1.38
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  93.0329 12404 115
  95.0487 10760 100
  121.0283 107078 999
  166.086 21612 201
//