ACCESSION: MSBNK-Athens_Univ-AU310903
RECORD_TITLE: Atrazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3109
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$EXACT_MASS: 215.0937731
CH$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$LINK: CHEMSPIDER
2169
CH$LINK: COMPTOX
DTXSID9020112
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 8.0 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$FOCUSED_ION: BASE_PEAK 216.1005
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-00di-0900000000-f20aaabd2097e4fd3d64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0316 C4H7ClN3+ 2 132.0323 -5.6
133.0331 C3[13]CH7ClN3+ 1 133.0344 -9.77
134.0285 C4H7[37]ClN3+ 1 134.0294 -6.71
138.0763 C5H8N5+ 2 138.0774 -7.98
138.1018 C7H12N3+ 1 138.1026 -5.85
146.022 C3H5ClN5+ 1 146.0228 -5.36
147.0253 C2[13]CH5ClN5+ 1 147.0239 9.52
148.0188 C3H5[37]ClN5+ 1 148.0199 -7.43
172.0373 C5H7ClN5+ 1 172.0384 -6.41
174.0531 C5H9ClN5+ 1 174.0541 -5.65
175.0557 C4[13]CH9ClN5+ 1 175.056 -1.71
176.0501 C5H9[37]ClN5+ 1 176.0512 -6.25
177.0536 C4[13]H9[37]ClN5+ 1 177.053 3.39
180.1238 C8H14N5+ 1 180.1244 -3.41
216.1006 C8H15ClN5+ 1 216.101 -1.85
217.1033 C7[13]CH15ClN5+ 1 217.1034 -0.46
218.0976 C8H15[37]ClN5+ 1 218.0982 -2.75
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
132.0316 55888 302
133.0331 2032 11
134.0285 12740 69
138.0763 21844 118
138.1018 1184 6
146.022 42920 232
147.0253 1856 10
148.0188 14164 77
172.0373 1020 6
174.0531 184844 999
175.0557 9048 49
176.0501 53960 292
177.0536 1484 8
180.1238 1136 6
216.1006 12732 69
217.1033 1404 8
218.0974 3956 21
//
