ACCESSION: MSBNK-Athens_Univ-AU256003
RECORD_TITLE: Metazachlor BH479-12; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.401 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$FOCUSED_ION: BASE_PEAK 244.063
MS$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$SPLASH: splash10-03di-0910000000-4f6050c42742a46df2ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0645 C8H8N+ 2 118.0651 -5.5
  122.0966 C8H12N+ 2 122.0964 1.55
  134.0579 C5H10O4+ 3 134.0574 3.97
  144.0424 C6H8O4+ 3 144.0417 4.9
  146.0588 C9H8NO+ 3 146.06 -8.27
  147.0627 C4H9N3O3+ 2 147.0638 -7.93
  160.038 C6H8O5+ 3 160.0366 8.89
  161.04 C5[13]CH8O5+ 1 161.0405 -3.08
  162.0533 C6H10O5+ 3 162.0523 6.58
  163.0573 C5[13]CH10O5+ 1 163.0562 6.75
  164.0701 C9H10NO2+ 3 164.0706 -2.87
  206.043 C10H8NO4+ 2 206.0448 -8.58
  207.0455 C9[13]CH8NO4+ 1 207.0487 -15.18
  218.0456 C11H8NO4+ 2 218.0448 3.91
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  118.0645 312 40
  122.0966 368 47
  134.0579 1564 202
  144.0424 604 78
  146.0588 4904 633
  147.0627 1204 155
  160.038 7732 999
  161.04 612 79
  162.0533 4528 585
  163.0573 368 47
  164.0701 408 52
  206.043 3760 485
  207.0455 532 68
  218.0456 576 74
//