ACCESSION: MSBNK-Athens_Univ-AU256005
RECORD_TITLE: Metazachlor BH479-12; LC-ESI-QTOF; MS2; CE: 50 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 2560

CH$NAME: Metazachlor BH479-12
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃N₃O₅
CH$EXACT_MASS: 303.0855205
CH$SMILES: CC1=C(N(CN2C=CC=N2)C(=O)C(O)=O)C(=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
CH$LINK: CHEMSPIDER 71047188
CH$LINK: INCHIKEY DFJUHFNLKWOTIZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:139291822

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.456 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$FOCUSED_ION: BASE_PEAK 244.0633
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0928
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$SPLASH: splash10-03dj-0900000000-8247175cc127c4778ee0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.057 C8H7N+ 2 117.0573 -2.93
  118.0639 C8H8N+ 3 118.0651 -10.49
  132.0447 C8H6NO+ 2 132.0444 2.21
  134.0598 C8H8NO+ 2 134.06 -1.43
  146.0593 C9H8NO+ 3 146.06 -5.03
  147.0629 C8[13]CH8NO+ 1 147.0639 -6.92
  160.0377 C6H8O5+ 3 160.0366 6.67
  161.0405 C13H5+ 3 161.0386 12.05
  162.054 C9H8NO2+ 3 162.055 -5.89
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  117.057 328 118
  118.0639 344 124
  132.0447 468 169
  134.0598 640 231
  146.0593 1900 686
  147.0629 312 112
  160.0377 2764 999
  161.0405 524 189
  162.054 360 130
//