ACCESSION: MSBNK-Athens_Univ-AU261306
RECORD_TITLE: Ametryn; LC-ESI-QTOF; MS2; CE: Ramp 19.0-28.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.0-28.5 eV
AC$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 9.076 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$FOCUSED_ION: BASE_PEAK 228.1958
MS$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: splash10-002r-2950000000-177eb52c13d16ae23dbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0537 C4H7+ 1 55.0542 -9.28
67.0537 C5H7+ 1 67.0542 -7.14
68.0237 C2H2N3+ 1 68.0243 -9.01
69.0693 C5H9+ 1 69.0699 -8.44
71.0601 C3H7N2+ 1 71.0604 -3.82
81.0699 C6H9+ 1 81.0699 -0.2
83.0853 C6H11+ 1 83.0855 -3.17
85.065 C3H7N3+ 2 85.0634 18.21
91.0328 C2H7N2S+ 1 91.0324 4.42
95.0862 C7H11+ 1 95.0855 7.17
96.0561 C4H6N3+ 1 96.0556 5.03
97.1017 C7H13+ 1 97.1012 5.66
109.1018 C8H13+ 2 109.1012 6.08
113.0819 C4H9N4+ 1 113.0822 -2
116.0275 C3H6N3S+ 1 116.0277 -1.27
119.0849 C9H11+ 1 119.0855 -5.43
123.1166 C9H15+ 1 123.1168 -1.91
137.0945 C7H11N3+ 1 137.0947 -1.86
138.0769 C5H8N5+ 1 138.0774 -3.56
138.1017 C7H12N3+ 1 138.1026 -6.09
144.0585 C5H10N3S+ 2 144.059 -3.76
158.0487 C4H8N5S+ 2 158.0495 -4.96
158.0728 C9H8N3+ 2 158.0713 9.69
180.1245 C8H14N5+ 2 180.1244 0.73
186.0806 C6H12N5S+ 2 186.0808 -0.89
187.0829 C5[13]CH12N5S+ 1 187.0847 -9.59
188.0763 C6H12N5[34]S+ 1 188.0771 -4.64
228.1279 C9H18N5S+ 1 228.1277 0.83
229.1302 C8[13]CH18N5S+ 1 229.1316 -6.27
230.1242 C9H18N5[34]S+ 1 230.1241 0.32
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0537 7548 41
67.0537 10264 56
68.0237 3748 20
69.0693 4292 23
71.0601 4964 27
81.0699 6644 36
83.0853 5552 30
85.065 1100 6
91.0328 2452 13
95.0862 9680 53
96.0561 4832 26
97.1017 1340 7
109.1018 2824 15
113.0819 960 5
116.0275 5276 29
119.0849 1364 7
123.1166 2036 11
137.0945 1108 6
138.0769 12832 70
138.1017 5828 32
144.0585 9260 51
158.0487 9712 53
158.0728 1276 7
180.1245 1984 10
186.0806 181088 999
187.0829 12620 69
188.0763 6024 33
228.1279 136276 751
229.1302 17648 97
230.1242 5824 32
//
