ACCESSION: MSBNK-Athens_Univ-AU255702
RECORD_TITLE: Metolachlor-NOA 413173; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2557

CH$NAME: Metolachlor-NOA 413173
CH$NAME: (2S)-2-(2-ethyl-6-methyl-N-(2-sulfoacetyl)anilino)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO₆S
CH$EXACT_MASS: 329.0933083
CH$SMILES: CCC1=CC=CC(C)=C1N([C@@H](C)C(O)=O)C(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C14H19NO6S/c1-4-11-7-5-6-9(2)13(11)15(10(3)14(17)18)12(16)8-22(19,20)21/h5-7,10H,4,8H2,1-3H3,(H,17,18)(H,19,20,21)/t10-/m0/s1
CH$LINK: PUBCHEM CID:71312478
CH$LINK: INCHIKEY WOXWIWNBIJDJHI-JTQLQIEISA-N
CH$LINK: CHEMSPIDER 57334360

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 10.911 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 223.063
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0940000000-6e6fd408418900738d10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0726 C7H13S+ 3 129.0732 -4.87
  131.0845 C10H11+ 1 131.0855 -8.13
  132.0879 C2H14NO5+ 1 132.0866 9.78
  149.0584 C9H9O2+ 1 149.0597 -8.74
  223.065 C11H13NO2S+ 4 223.0662 -5.23
  284.0589 C12H14NO5S+ 1 284.0587 0.81
  285.0664 C12H15NO5S+ 1 285.0665 -0.36
  286.0567 C12H14O6S+ 1 286.0506 21.31
  297.0434 C13H13O6S+ 1 297.0427 2.14
  330.1023 C14H20NO6S+ 1 330.1006 5.27
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  129.0726 328 62
  131.0845 5260 999
  132.0879 1084 205
  149.0584 624 118
  223.065 380 72
  284.0589 1324 251
  285.0664 424 80
  286.0567 880 167
  297.0434 300 56
  330.1023 472 89
//