ACCESSION: MSBNK-Athens_Univ-AU255701
RECORD_TITLE: Metolachlor-NOA 413173; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.897 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$FOCUSED_ION: BASE_PEAK 223.0635
MS$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$SPLASH: splash10-001i-0297000000-01552b78fbdea87beda4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0841 C10H11+ 1 131.0855 -10.81
  149.059 C9H9O2+ 1 149.0597 -4.66
  174.9899 C8HNO4+ 2 174.99 -0.48
  251.0011 C11H7O5S+ 3 251.0009 0.98
  252.997 C14H5O3S+ 2 252.9954 6.5
  284.0597 C12H14NO5S+ 1 284.0587 3.37
  285.0649 C12H15NO5S+ 1 285.0665 -5.73
  286.0575 C12H14O6S+ 1 286.0506 24.1
  330.1021 C14H20NO6S+ 1 330.1006 4.69
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  131.0841 1096 212
  149.059 664 128
  174.9899 300 58
  251.0011 336 65
  252.997 372 72
  284.0597 2848 551
  285.0649 816 158
  286.0575 2072 401
  330.1021 5156 999
//