ACCESSION: MSBNK-Athens_Univ-AU108405
RECORD_TITLE: Ethopabate; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 238.1074
MS$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$SPLASH: splash10-000i-0900000000-d8b1eb7846d28ed3893e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0574 C8H7N+ 2 117.0573 0.86
  118.0644 C8H8N+ 2 118.0651 -5.73
  136.0388 C7H6NO2+ 1 136.0393 -3.84
  137.0221 C7H5O3+ 2 137.0233 -8.57
  137.0416 C6[13]CH6NO2+ 1 137.0432 -11.41
  146.0598 C9H8NO+ 2 146.06 -1.52
  164.0695 C9H10NO2+ 1 164.0706 -6.62
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  117.0574 448 11
  118.0644 512 13
  136.0388 38236 999
  137.0221 1028 26
  137.0416 1964 51
  146.0598 1236 32
  164.0695 448 11
//