ACCESSION: MSBNK-Athens_Univ-AU264902
RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2649

CH$NAME: Metazachlor BH 479-9
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₉N₃O₄S
CH$EXACT_MASS: 349.1096271
CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O
CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
CH$LINK: CHEMSPIDER 71047190
CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:139291839

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.890 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$FOCUSED_ION: BASE_PEAK 350.117
MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169
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$SPLASH: splash10-001i-0900000000-a867d20200e7a120edcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0879 CH15N3O2S+ 4 133.0879 -0.02
  134.0957 C9H12N+ 5 134.0964 -5.47
  135.0988 C8[13]CH12N+ 1 135.1003 -11.63
  148.989 C2H3N3O3S+ 3 148.989 0.08
  175.0988 C3H17N3O3S+ 6 175.0985 1.62
  264.0667 C16H10NO3+ 3 264.0655 4.61
  282.0784 C13H16NO4S+ 3 282.0795 -3.78
  283.083 C12[13]CH16NO4S+ 1 283.0834 -1.35
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  133.0879 1528 6
  134.0957 228448 999
  135.0988 26588 116
  148.989 11632 50
  175.0988 3076 13
  264.0667 1260 5
  282.0784 20916 91
  283.083 3680 16
//