ACCESSION: MSBNK-Eawag-EA034612
RECORD_TITLE: Terbumeton; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 346
CH$NAME: Terbumeton
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CH$NAME: 1,3,5-Triazine-2,4-diamine, N-(1,1-dimethylethyl)-N'-ethyl-6-methoxy-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H19N5O
CH$EXACT_MASS: 225.1584
CH$SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H19N5O/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$LINK: CAS
33693-04-8
CH$LINK: PUBCHEM
CID:36584
CH$LINK: INCHIKEY
BCQMBFHBDZVHKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33617
CH$LINK: COMPTOX
DTXSID1042445
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.1662
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-5900000000-67578e800180a5af8609
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -0.96
57.0698 C4H9+ 1 57.0699 -1.17
58.0287 C2H4NO+ 1 58.0287 -0.69
68.0243 C2H2N3+ 1 68.0243 -0.2
69.0084 C2HN2O+ 1 69.0083 0.3
71.0604 C3H7N2+ 1 71.0604 0.36
75.0553 C2H7N2O+ 1 75.0553 0.41
82.0401 C3H4N3+ 1 82.04 1.05
83.024 C3H3N2O+ 1 83.024 0.01
85.0508 C2H5N4+ 1 85.0509 -0.38
85.076 C4H9N2+ 1 85.076 0.3
86.0349 C2H4N3O+ 1 86.0349 0.37
96.0556 C4H6N3+ 1 96.0556 0.27
97.0397 C4H5N2O+ 1 97.0396 0.21
99.0666 C3H7N4+ 1 99.0665 0.38
100.0506 C3H6N3O+ 1 100.0505 0.42
110.0461 C3H4N5+ 1 110.0461 0.08
110.0714 C5H8N3+ 1 110.0713 0.97
113.0821 C4H9N4+ 1 113.0822 -0.55
114.0662 C4H8N3O+ 1 114.0662 0.45
125.0458 C4H5N4O+ 1 125.0458 0.18
127.0977 C5H11N4+ 1 127.0978 -0.89
128.0819 C5H10N3O+ 1 128.0818 0.33
138.0774 C5H8N5+ 1 138.0774 -0.16
142.0724 C4H8N5O+ 1 142.0723 0.24
153.0772 C6H9N4O+ 1 153.0771 0.54
168.0878 C6H10N5O+ 1 168.088 -1.35
170.1037 C6H12N5O+ 1 170.1036 0.43
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0447 515208.7 110
57.0698 40108.7 8
58.0287 55214.5 11
68.0243 516566.7 110
69.0084 1122030.8 240
71.0604 304531.1 65
75.0553 975255.1 209
82.0401 74299.6 15
83.024 113721.1 24
85.0508 21961.4 4
85.076 376413.9 80
86.0349 609231.7 130
96.0556 474062.4 101
97.0397 439414.1 94
99.0666 69230.1 14
100.0506 1327711.4 284
110.0461 34322.8 7
110.0714 30082.6 6
113.0821 24078.4 5
114.0662 1074889.8 230
125.0458 29144.1 6
127.0977 36505.8 7
128.0819 922859.2 197
138.0774 199813.3 42
142.0724 1465367.9 314
153.0772 43069.8 9
168.0878 46301.5 9
170.1037 4660378.9 999
//