ACCESSION: MSBNK-Athens_Univ-AU310906
RECORD_TITLE: Atrazine; LC-ESI-QTOF; MS2; CE: Ramp 18.6-27.9 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.6-27.9 eV
AC$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 8.165 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$FOCUSED_ION: BASE_PEAK 278.1058
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-01b9-4950000000-9ceed9c9f973034070f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
46.0652 C2H8N+ 1 46.0651 1.03
61.9784 CHClN+ 1 61.9792 -13.55
68.024 C2H2N3+ 1 68.0243 -4.58
71.06 C3H7N2+ 1 71.0604 -5.2
72.0441 ClH9N2+ 2 72.0449 -10.2
79.0057 CH4ClN2+ 1 79.0058 -0.89
81.0026 CH4[37]ClN2+ 1 81.0034 -8.75
85.076 C4H9N2+ 2 85.076 -0.12
90.0103 C3H5ClN+ 2 90.0105 -2.25
96.0561 C4H6N3+ 2 96.0556 5.32
97.0594 C3[13]CH6N3+ 1 97.0595 -1.33
104.0023 C2H3ClN3+ 1 104.001 12.23
105.9995 C2H3[37]ClN3+ 1 105.9986 8.43
110.0475 C2H9ClN3+ 2 110.048 -4.16
132.0327 C4H7ClN3+ 2 132.0323 3.05
134.0296 C4H7[37]ClN3+ 1 134.0299 -2.59
138.0774 C5H8N5+ 2 138.0774 -0.13
138.1028 C7H12N3+ 1 138.1026 1.7
146.0228 C3H5ClN5+ 1 146.0228 0.29
146.0486 C5H9ClN3+ 2 146.048 4.36
148.0197 C3H5[37]ClN5+ 1 148.0204 -4.87
174.0541 C5H9ClN5+ 1 174.0541 -0.23
175.0565 C4[13]CH9ClN5+ 1 175.058 -8.72
176.0513 C5H9[37]ClN5+ 1 176.0517 -2.51
180.1248 C8H14N5+ 1 180.1244 2.15
188.0689 C6H11ClN5+ 1 188.0697 -4.6
216.1014 C8H15ClN5+ 1 216.101 1.57
217.1039 C7[13]CH15ClN5+ 1 217.105 -4.9
218.0987 C8H15[37]ClN5+ 1 218.0986 0.08
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
46.0652 2852 5
61.9784 3092 5
68.024 71524 135
71.06 43008 81
72.0441 44492 84
79.0057 94476 179
81.0026 21472 40
85.076 3696 7
90.0103 3752 7
96.0561 158636 300
97.0594 3732 7
104.0023 81744 155
105.9995 17916 33
110.0475 6144 11
132.0327 61972 117
134.0296 15872 30
138.0774 27732 52
138.1028 9840 18
146.0228 59940 113
146.0486 6060 11
148.0197 13608 25
174.0541 526576 999
175.0565 27352 51
176.0513 139168 264
180.1248 4064 7
188.0689 3356 6
216.1014 444744 843
217.1039 38484 73
218.0987 112600 213
//
