ACCESSION: MSBNK-Athens_Univ-AU256001
RECORD_TITLE: Metazachlor BH479-12; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.424 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$FOCUSED_ION: BASE_PEAK 244.0631
MS$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$SPLASH: splash10-0r09-0392000000-5af4e1aba438f694cf8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.0586 C6H10O4+ 3 146.0574 8.37
  164.0696 C9H10NO2+ 3 164.0706 -6.15
  165.0725 C4H11N3O4+ 3 165.0744 -11.39
  206.0438 C13H6N2O+ 2 206.0475 -17.62
  207.0499 C12[13]CH6N2O+ 1 207.0514 -7.17
  218.0446 C11H8NO4+ 2 218.0448 -1.07
  236.0544 C11H10NO5+ 2 236.0553 -4.19
  244.0623 C13H10NO4+ 1 244.0604 7.74
  287.0915 C14H13N3O4+ 1 287.0901 5
  304.0924 C14H14N3O5+ 1 304.0928 -1.16
  305.0993 C13[13]CH14N3O5+ 1 305.0967 8.66
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  146.0586 596 186
  164.0696 2416 755
  165.0725 460 143
  206.0438 3196 999
  207.0499 568 177
  218.0446 708 221
  236.0544 2264 707
  244.0623 972 303
  287.0915 536 167
  304.0924 2164 676
  305.0993 368 115
//