ACCESSION: MSBNK-Athens_Univ-AU286306
RECORD_TITLE: Terbutryn; LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2863
CH$NAME: Terbutryn
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H19N5S
CH$EXACT_MASS: 241.1361166
CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS
886-50-0
CH$LINK: CHEBI
44156
CH$LINK: KEGG
C18811
CH$LINK: PUBCHEM
CID:13450
CH$LINK: INCHIKEY
IROINLKCQGIITA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12874
CH$LINK: COMPTOX
DTXSID3024318
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 10.252 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$FOCUSED_ION: BASE_PEAK 242.1442
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434
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: splash10-000l-3920000000-1c7295003a88c27a1140
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0694 C4H9+ 1 57.0699 -9.18
68.0238 C2H2N3+ 1 68.0243 -7.49
71.0598 C3H7N2+ 1 71.0604 -7.79
74.0053 C2H4NS+ 1 74.0059 -8.36
85.0505 C2H5N4+ 1 85.0509 -4.79
91.0325 C2H7N2S+ 1 91.0324 0.38
92.0346 C[13]CH7N2S+ 1 92.0363 -18.79
93.0285 C2H7N2[34]S+ 1 93.0288 -2.63
96.0558 C4H6N3+ 1 96.0556 1.75
102.0372 C4H8NS+ 1 102.0372 0
110.047 C3H4N5+ 2 110.0461 7.89
113.0832 C4H9N4+ 2 113.0822 8.78
116.0285 C3H6N3S+ 1 116.0277 6.66
138.0772 C5H8N5+ 1 138.0774 -1.42
144.0585 C5H10N3S+ 2 144.059 -3.15
158.0488 C4H8N5S+ 2 158.0495 -4.37
186.0808 C6H12N5S+ 2 186.0808 -0.08
187.0828 C9H9N5+ 1 187.0852 -13.31
188.0763 C6H12N5[34]S+ 1 188.0771 -4.41
242.1441 C10H20N5S+ 1 242.1434 3.05
243.1465 C9[13]CH20N5S+ 1 243.1473 -3.41
244.1403 C10H20N5[34]S+ 1 244.1397 2.21
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0694 13328 10
68.0238 37664 30
71.0598 170796 138
74.0053 20216 16
85.0505 24964 20
91.0325 297576 241
92.0346 6524 5
93.0285 10032 8
96.0558 181304 147
102.0372 12848 10
110.047 9852 8
113.0832 31820 25
116.0285 63856 51
138.0772 92208 74
144.0585 61004 49
158.0488 80856 65
186.0808 1229376 999
187.0828 152996 124
188.0763 83424 67
242.1441 513880 417
243.1465 55156 44
244.1403 18108 14
//
