ACCESSION: MSBNK-Athens_Univ-AU118402
RECORD_TITLE: Ethopabate; LC-ESI-QTOF; MS2; CE: Ramp 19.4-29.1 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1184

CH$NAME: Ethopabate
CH$NAME: methyl 4-acetamido-2-ethoxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅NO₄
CH$EXACT_MASS: 237.1001
CH$SMILES: CCOc1cc(ccc1C(=O)OC)NC(=O)C
CH$IUPAC: InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)
CH$LINK: CAS 59-06-3
CH$LINK: PUBCHEM CID:6034
CH$LINK: INCHIKEY GOVWOKSKFSBNGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5812
CH$LINK: COMPTOX DTXSID6046264

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.4-29.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 79.0208
MS$FOCUSED_ION: PRECURSOR_M/Z 238.1074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-000i-0090000000-40928691cc732864b741
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.033 C7H5O+ 1 105.0335 -4.68
  133.0638 C9H9O+ 1 133.0648 -7.75
  238.098 C12H16NO4+ 1 238.1074 -39.29
  240.1023 C12H16O5+ 3 240.0992 12.93
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  105.033 736 25
  133.0638 420 14
  238.098 28576 999
  240.1023 516 18
//