ACCESSION: MSBNK-Athens_Univ-AU108402
RECORD_TITLE: Ethopabate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 238.107
MS$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$SPLASH: splash10-0bt9-0970000000-941491db3925e3b71467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0386 C7H6NO2+ 1 136.0393 -5.55
  136.0752 C8H10NO+ 2 136.0757 -3.34
  137.0226 C7H5O3+ 2 137.0233 -5.32
  137.0595 C8H9O2+ 1 137.0597 -1.58
  137.079 C7[13]CH10NO+ 1 137.0796 -4.58
  146.0595 C9H8NO+ 2 146.06 -3.44
  147.0433 C9H7O2+ 1 147.0441 -5.36
  164.0701 C9H10NO2+ 1 164.0706 -2.95
  165.0542 C9H9O3+ 2 165.0546 -2.31
  165.0734 C8[13]CH10NO2+ 1 165.0745 -6.85
  178.0494 C9H8NO3+ 1 178.0499 -2.65
  178.0859 C10H12NO2+ 1 178.0863 -1.89
  179.0519 C8[13]CH8NO3+ 1 179.0538 -10.54
  188.0701 C11H10NO2+ 1 188.0706 -2.74
  206.0809 C11H12NO3+ 1 206.0812 -1.51
  207.0844 C10[13]CH12NO3+ 1 207.0851 -3.12
  210.0765 C10H12NO4+ 1 210.0761 2.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  136.0386 12512 128
  136.0752 14688 150
  137.0226 2228 22
  137.0595 1800 18
  137.079 764 7
  146.0595 2472 25
  147.0433 608 6
  164.0701 57060 585
  165.0542 6988 71
  165.0734 3468 35
  178.0494 11440 117
  178.0859 4620 47
  179.0519 980 10
  188.0701 2900 29
  206.0809 97332 999
  207.0844 8116 83
  210.0765 648 6
//