ACCESSION: MSBNK-Athens_Univ-AU400804
RECORD_TITLE: Irgarol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4008
CH$NAME: Irgarol
CH$NAME: Cybutryne
CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H19N5S
CH$EXACT_MASS: 253.1361166
CH$SMILES: CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1
CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
CH$LINK: CAS
28159-98-0
CH$LINK: CHEBI
5962
CH$LINK: KEGG
C10927
CH$LINK: PUBCHEM
CID:91590
CH$LINK: INCHIKEY
HDHLIWCXDDZUFH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82701
CH$LINK: COMPTOX
DTXSID3032416
AC$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 40 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$CHROMATOGRAPHY: RETENTION_TIME 10.2 min
AC$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 254.1439
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0002-0900000000-267c915d82a4245c8534
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0367 C5H8NS+ 1 114.0372 -4.49
116.0271 C3H6N3S+ 1 116.0277 -5.29
117.0299 C6H3N3+ 1 117.0321 -19.18
123.0657 C5H7N4+ 1 123.0665 -6.93
125.0813 C5H9N4+ 1 125.0822 -7.16
126.0106 C4H4N3S+ 2 126.012 -11.18
126.0844 C3H14N2OS+ 1 126.0821 17.94
127.0066 C3H3N4S+ 1 127.0073 -5.12
131.063 C5H11N2S+ 2 131.0637 -5.68
141.0215 C4H5N4S+ 2 141.0229 -10.08
143.0374 C4H7N4S+ 2 143.0386 -8.33
150.0763 C6H8N5+ 1 150.0774 -7.48
151.08 C4H13N3OS+ 1 151.0774 17.39
152.0923 C6H10N5+ 1 152.0931 -5.1
153.0208 C8HN4+ 2 153.0196 7.77
156.0328 C4H6N5S+ 2 156.0338 -6.49
156.0581 C6H10N3S+ 2 156.059 -5.89
157.0398 C7H3N5+ 2 157.0383 9.69
157.0606 C5[13]CH10N3S+ 1 157.0629 -14.31
158.0492 C4H8N5S+ 2 158.0495 -1.75
168.0325 C5H6N5S+ 2 168.0338 -7.8
170.0487 C5H8N5S+ 2 170.0495 -4.84
171.0511 C4[13]CH8N5S+ 1 171.0534 -13.57
171.0689 C6H11N4S+ 2 171.0699 -6.05
172.0441 C5H8N4OS+ 1 172.0413 16.18
182.0491 C6H8N5S+ 2 182.0495 -2.04
183.0571 C6H9N5S+ 2 183.0573 -1.27
198.0807 C7H12N5S+ 2 198.0808 -0.48
199.0807 C6[13]CH12N5S+ 1 199.0828 -10.55
200.0763 C7H12N5[34]S+ 1 200.0774 -5.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
114.0367 1772 11
116.0271 14356 96
117.0299 784 5
123.0657 2420 16
125.0813 29544 199
126.0106 948 6
126.0844 1956 13
127.0066 2764 18
131.063 788 5
141.0215 1996 13
143.0374 1632 11
150.0763 37940 256
151.08 2272 15
152.0923 3524 23
153.0208 1104 7
156.0328 7800 52
156.0581 62516 422
157.0398 824 5
157.0606 4068 27
158.0492 6496 43
168.0325 8016 54
170.0487 17764 119
171.0511 1016 6
171.0689 4680 31
172.0441 964 6
182.0491 3292 22
183.0571 1484 10
198.0807 147932 999
199.0807 14568 98
200.0763 6336 42
//
