ACCESSION: MSBNK-CASMI_2016-SM841401
RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8414
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$EXACT_MASS: 215.09377
CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.936 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 216.1007
MS$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 2.3.1
PK$SPLASH: splash10-01b9-2790000000-2c72008b6989c60a42b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0244 C2H2N3+ 1 68.0243 1.02
71.0604 C3H7N2+ 1 71.0604 0.62
79.0058 CH4ClN2+ 1 79.0058 0.2
85.076 C4H9N2+ 1 85.076 -0.16
90.0105 C3H5ClN+ 1 90.0105 0.12
96.0556 C4H6N3+ 1 96.0556 -0.04
104.001 C2H3ClN3+ 1 104.001 -0.11
110.0461 C3H4N5+ 1 110.0461 -0.36
132.0323 C4H7ClN3+ 1 132.0323 -0.23
138.0774 C5H8N5+ 1 138.0774 -0.36
138.1025 C7H12N3+ 1 138.1026 -0.51
146.0228 C3H5ClN5+ 1 146.0228 -0.16
146.0479 C5H9ClN3+ 1 146.048 -0.2
174.0541 C5H9ClN5+ 1 174.0541 0.23
180.125 C8H14N5+ 1 180.1244 3.69
188.0698 C6H11ClN5+ 1 188.0697 0.47
216.1011 C8H15ClN5+ 1 216.101 0.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
68.0244 11805981 28
71.0604 6836907.5 16
79.0058 33245324 79
85.076 570020.4 1
90.0105 1053459.1 2
96.0556 46307948 111
104.001 31487088 75
110.0461 2853105 6
132.0323 33132084 79
138.0774 8614302 20
138.1025 5622783.5 13
146.0228 24338736 58
146.0479 4428901 10
174.0541 256281744 616
180.125 907404.5 2
188.0698 1498255.8 3
216.1011 415581920 999
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