ACCESSION: MSBNK-Eawag-EQ00028806
RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 288
CH$NAME: Atrazine
CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H14ClN5
CH$EXACT_MASS: 215.0937731
CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1912-24-9
CH$LINK: CHEBI 15930
CH$LINK: KEGG C06551
CH$LINK: PUBCHEM CID:2256
CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2169
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.307 min
MS$FOCUSED_ION: BASE_PEAK 216.1013
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1580307400.38
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0gb9-9400000000-342a0fdfa41283e8bbe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.51
  68.0244 C2H2N3+ 1 68.0243 0.56
  71.0604 C3H7N2+ 1 71.0604 0.63
  79.0058 CH4ClN2+ 1 79.0058 0.36
  90.0106 C3H5ClN+ 1 90.0105 0.63
  96.0557 C4H6N3+ 1 96.0556 0.43
  104.001 C2H3ClN3+ 1 104.001 0.38
  132.0323 C4H7ClN3+ 1 132.0323 0.18
  138.0776 C5H8N5+ 1 138.0774 0.94
  146.023 C3H5ClN5+ 1 146.0228 1.41
  174.0541 C5H9ClN5+ 1 174.0541 -0.12
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9792 20229144 157
  68.0244 128455088 999
  71.0604 26939752 209
  79.0058 54188312 421
  90.0106 2043489 15
  96.0557 39393516 306
  104.001 97616096 759
  132.0323 13296203 103
  138.0776 3339726.2 25
  146.023 10830205 84
  174.0541 4652609 36
//
