ACCESSION: MSBNK-Athens_Univ-AU108401
RECORD_TITLE: Ethopabate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1084

CH$NAME: Ethopabate
CH$NAME: methyl 4-acetamido-2-ethoxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅NO₄
CH$EXACT_MASS: 237.1001080
CH$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$LINK: KEGG D08916
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.5 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$FOCUSED_ION: BASE_PEAK 238.107
MS$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 2.0.2

PK$SPLASH: splash10-0a4i-0090000000-48a8c5904dc32ac9175d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  164.0695 C9H10NO2+ 1 164.0706 -6.54
  206.0807 C11H12NO3+ 1 206.0812 -2.34
  207.084 C10[13]CH12NO3+ 1 207.0851 -5.14
  210.0776 C10H12NO4+ 1 210.0761 7.4
  238.1071 C12H16NO4+ 1 238.1074 -1.3
  239.1118 C11[13]CH16NO4+ 1 239.1113 2.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  164.0695 1168 7
  206.0807 150704 999
  207.084 11932 79
  210.0776 840 5
  238.1071 16068 106
  239.1118 1280 8
//