ACCESSION: MSBNK-UFZ-UF403304
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4033

CH$NAME: Atrazine
CH$NAME: 6-Chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄ClN₅
CH$EXACT_MASS: 215.0938
CH$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$LINK: CHEMSPIDER 2169
CH$LINK: COMPTOX DTXSID9020112

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 23.294 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.1429
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0900000000-fe3d218f1a65007b035a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -2.36
  79.0056 CH4ClN2+ 1 79.0058 -1.49
  96.0556 C4H6N3+ 1 96.0556 -0.53
  104.001 C2H3ClN3+ 1 104.001 -0.31
  132.0323 C4H7ClN3+ 1 132.0323 -0.15
  138.0774 C5H8N5+ 1 138.0774 0
  138.1026 C7H12N3+ 1 138.1026 0.29
  146.0228 C3H5ClN5+ 1 146.0228 0.18
  146.048 C5H9ClN3+ 1 146.048 0.14
  174.054 C5H9ClN5+ 1 174.0541 -0.83
  180.1243 C8H14N5+ 1 180.1244 -0.16
  188.0699 C6H11ClN5+ 1 188.0697 0.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.0242 20303.1 2
  79.0056 19237.9 2
  96.0556 138163.5 17
  104.001 95645.4 12
  132.0323 52596.8 6
  138.0774 23728.5 3
  138.1026 143413.2 18
  146.0228 64876.4 8
  146.048 84400.2 10
  174.054 7823981.5 999
  180.1243 16365.9 2
  188.0699 61647.2 7
//