ACCESSION: MSBNK-Athens_Univ-AU314106
RECORD_TITLE: Simazine; LC-ESI-QTOF; MS2; CE: Ramp 18.1-27.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 3141
CH$NAME: Simazine
CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.0781231
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS
122-34-9
CH$LINK: CHEBI
27496
CH$LINK: KEGG
C11172
CH$LINK: PUBCHEM
CID:5216
CH$LINK: INCHIKEY
ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5027
CH$LINK: COMPTOX
DTXSID4021268
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.1-27.1 eV
AC$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 7.068 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$FOCUSED_ION: BASE_PEAK 253.1661
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
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: splash10-0udi-4790000000-4db059a939618c396ca6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9786 CHClN+ 1 61.9792 -8.93
67.0534 C5H7+ 1 67.0542 -12.2
68.0241 C2H2N3+ 1 68.0243 -3.78
71.06 C3H7N2+ 1 71.0604 -5.19
72.0632 C2[13]CH7N2+ 1 72.0643 -14.32
79.0053 CH4ClN2+ 1 79.0058 -5.12
81.0025 CH4[37]ClN2+ 1 81.0034 -10.96
81.0694 C6H9+ 1 81.0699 -6.49
90.0105 C3H5ClN+ 2 90.0105 0.42
95.0861 C7H11+ 1 95.0855 6.28
96.0563 C4H6N3+ 2 96.0556 7.15
97.059 C3[13]CH6N3+ 1 97.0595 -4.92
104.0021 C2H3ClN3+ 1 104.001 10.7
105.9993 C2H3[37]ClN3+ 1 105.9986 6.42
124.0868 C6H10N3+ 1 124.0869 -1.08
125.0895 C5[13]CH10N3+ 1 125.0908 -10.26
132.0318 C4H7ClN3+ 2 132.0323 -3.55
133.0347 C3[13]CH7ClN3+ 1 133.0362 -11.36
134.0289 C4H7[37]ClN3+ 1 134.0299 -7.33
138.0765 C5H8N5+ 2 138.0774 -6.89
146.0224 C3H5ClN5+ 1 146.0228 -2.45
166.1081 C7H12N5+ 1 166.1087 -3.92
167.1098 C6[13]CH12N5+ 1 167.1126 -16.94
174.0534 C5H9ClN5+ 1 174.0541 -3.92
175.0555 C4[13]CH9ClN5+ 1 175.058 -14.13
176.0506 C5H9[37]ClN5+ 1 176.0517 -5.98
202.085 C7H13ClN5+ 1 202.0854 -1.97
203.0879 C6[13]CH13ClN5+ 1 203.0893 -7.01
204.0821 C7H13[37]ClN5+ 1 204.083 -4.45
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
61.9786 4940 14
67.0534 2340 6
68.0241 53308 156
71.06 90100 264
72.0632 2668 7
79.0053 6200 18
81.0025 2056 6
81.0694 3220 9
90.0105 5028 14
95.0861 2640 7
96.0563 66488 194
97.059 2860 8
104.0021 36856 108
105.9993 8880 26
124.0868 90744 265
125.0895 4788 14
132.0318 108360 317
133.0347 5096 14
134.0289 27144 79
138.0765 6996 20
146.0224 4860 14
166.1081 35280 103
167.1098 2072 6
174.0534 45936 134
175.0555 1924 5
176.0506 9740 28
202.085 340828 999
203.0879 26480 77
204.0821 89336 261
//
