ACCESSION: MSBNK-Athens_Univ-AU206106
RECORD_TITLE: Metazachlor-ESA; LC-ESI-QTOF; MS2; CE: Ramp 22.1-33.1 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 2061

CH$NAME: Metazachlor-ESA
CH$NAME: 2-[(2,6-Dimethylphenyl)(1H-pyrazol-1-ylmethyl)amino]-2-oxoethanesulfonic acid
CH$NAME: 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇N₃O₄S
CH$EXACT_MASS: 323.0939770
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
CH$LINK: CHEBI 83482
CH$LINK: PUBCHEM CID:86290102
CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290254
CH$LINK: COMPTOX DTXSID40891454

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.1-33.1 eV
AC$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 5.169 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$FOCUSED_ION: BASE_PEAK 203.0928
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1013
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$SPLASH: splash10-001i-1910000000-85e5b19ad8b7408f500a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0445 C3H5N2+ 1 69.0447 -3.58
  70.0478 C2[13]CH5N2+ 1 70.0486 -11.48
  134.0966 C9H12N+ 5 134.0964 1.67
  135.0996 C8[13]CH12N+ 1 135.1003 -5.44
  160.0747 C2H14N3O3S+ 5 160.075 -1.82
  176.1051 C8H16O4+ 4 176.1043 4.32
  256.0639 C14H10NO4+ 3 256.0604 13.48
  257.0659 C13[13]CH10NO4+ 1 257.0643 5.95
  258.0595 C14H12NO2S+ 3 258.0583 4.54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0445 17512 187
  70.0478 704 7
  134.0966 93180 999
  135.0996 11448 122
  160.0747 1440 15
  176.1051 472 5
  256.0639 11220 120
  257.0659 1784 19
  258.0595 1016 10
//