ACCESSION: MSBNK-Athens_Univ-AU108403
RECORD_TITLE: Ethopabate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.4 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$FOCUSED_ION: BASE_PEAK 238.1072
MS$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$SPLASH: splash10-000i-0900000000-e4176b4c9a6d0e33c1aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0651 C8H8N+ 2 118.0651 -0.28
  136.0387 C7H6NO2+ 1 136.0393 -4.16
  136.0751 C8H10NO+ 2 136.0757 -4.33
  137.0227 C7H5O3+ 2 137.0233 -4.72
  137.0418 C6[13]CH6NO2+ 1 137.0432 -10.25
  137.0587 C8H9O2+ 1 137.0597 -7.01
  137.0782 C4[13]CH12O4+ 1 137.0769 9.37
  146.0594 C9H8NO+ 2 146.06 -4.49
  147.0434 C9H7O2+ 1 147.0441 -4.4
  164.07 C9H10NO2+ 1 164.0706 -3.92
  165.0539 C9H9O3+ 2 165.0546 -4.64
  165.073 C8[13]CH10NO2+ 1 165.0745 -9.2
  178.0495 C9H8NO3+ 1 178.0499 -2.06
  178.088 C10H12NO2+ 1 178.0863 9.96
  188.071 C11H10NO2+ 1 188.0706 1.99
  206.0807 C11H12NO3+ 1 206.0812 -2.06
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  118.0651 828 8
  136.0387 94200 999
  136.0751 24032 254
  137.0227 6764 71
  137.0418 4780 50
  137.0587 1520 16
  137.0782 1808 19
  146.0594 4552 48
  147.0434 708 7
  164.07 44772 474
  165.0539 2080 22
  165.073 2804 29
  178.0495 5636 59
  178.088 760 8
  188.071 900 9
  206.0807 2852 30
//