ACCESSION: MSBNK-Athens_Univ-AU261305
RECORD_TITLE: Ametryn; LC-ESI-QTOF; MS2; CE: 50 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 2613
CH$NAME: Ametryn
CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17N5S
CH$EXACT_MASS: 227.1204665
CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS
834-12-8
CH$LINK: CHEBI
22472
CH$LINK: KEGG
C18700
CH$LINK: PUBCHEM
CID:13263
CH$LINK: INCHIKEY
RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12705
CH$LINK: COMPTOX
DTXSID1023869
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.171 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$FOCUSED_ION: BASE_PEAK 228.129
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
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: splash10-05n3-0900000000-2b8c6ce3447fea5deac9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0822 C4H9N4+ 1 113.0822 -0.13
116.0271 C6H2N3+ 2 116.0243 24.01
117.0297 C5[13]CH2N3+ 1 117.0282 12.45
125.067 C4H7N5+ 1 125.0696 -20.46
127.0057 C3H3N4S+ 1 127.0073 -12.28
128.0138 C3H4N4S+ 2 128.0151 -10.57
128.0269 C4H6N3S+ 2 128.0277 -6.54
130.0443 C4H8N3S+ 1 130.0433 7.39
131.038 C3H7N4S+ 2 131.0386 -4.72
132.0811 C9H10N+ 2 132.0808 2.43
138.0762 C5H8N5+ 1 138.0774 -9.09
140.093 C5H10N5+ 2 140.0931 -0.65
141.0208 C7HN4+ 2 141.0196 8.99
143.0247 C3H5N5S+ 2 143.026 -9.36
144.0575 C5H10N3S+ 2 144.059 -10.67
145.0606 C4[13]CH10N3S+ 1 145.0629 -15.56
146.0547 C5H10N3[34]S+ 1 146.0553 -4.47
153.0241 C5H5N4S+ 1 153.0229 7.73
155.036 C8H3N4+ 2 155.0352 4.79
156.032 C7H2N5+ 2 156.0305 9.65
158.0482 C4H8N5S+ 2 158.0495 -8.06
160.0462 C4H8N5[34]S+ 1 160.0458 2.24
169.0518 C9H5N4+ 2 169.0509 5.68
170.049 C5H8N5S+ 2 170.0495 -2.62
171.0561 C5H9N5S+ 2 171.0573 -7.29
184.065 C6H10N5S+ 2 184.0651 -0.65
186.0792 C6H12N5S+ 2 186.0808 -8.72
187.082 C9H9N5+ 1 187.0852 -17.36
212.0965 C8H14N5S+ 1 212.0964 0.17
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
113.0822 408 32
116.0271 12688 999
117.0297 572 45
125.067 392 30
127.0057 356 28
128.0138 420 33
128.0269 876 68
130.0443 412 32
131.038 368 28
132.0811 308 24
138.0762 9316 733
140.093 480 37
141.0208 364 28
143.0247 980 77
144.0575 8128 639
145.0606 632 49
146.0547 404 31
153.0241 424 33
155.036 852 67
156.032 960 75
158.0482 9504 748
160.0462 324 25
169.0518 320 25
170.049 808 63
171.0561 604 47
184.065 552 43
186.0792 5844 460
187.082 1056 83
212.0965 308 24
//
