ACCESSION: MSBNK-Eawag-EA034605
RECORD_TITLE: Terbumeton; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-00di-1900000000-a1908335529a62a94736
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -0.26
57.0699 C4H9+ 1 57.0699 -0.47
58.0289 C2H4NO+ 1 58.0287 2.07
68.0243 C2H2N3+ 1 68.0243 -0.49
69.0084 C2HN2O+ 1 69.0083 0.45
71.0604 C3H7N2+ 1 71.0604 0.36
75.0554 C2H7N2O+ 1 75.0553 0.81
82.0396 C3H4N3+ 1 82.04 -4.43
83.0242 C3H3N2O+ 1 83.024 2.3
85.0761 C4H9N2+ 1 85.076 0.77
86.035 C2H4N3O+ 1 86.0349 0.95
96.0556 C4H6N3+ 1 96.0556 0.07
97.0397 C4H5N2O+ 1 97.0396 0.21
99.0665 C3H7N4+ 1 99.0665 -0.13
100.0506 C3H6N3O+ 1 100.0505 0.42
110.0712 C5H8N3+ 1 110.0713 -1.03
114.0663 C4H8N3O+ 1 114.0662 0.72
127.0979 C5H11N4+ 1 127.0978 0.45
128.0819 C5H10N3O+ 1 128.0818 0.64
138.0775 C5H8N5+ 1 138.0774 0.42
142.0725 C4H8N5O+ 1 142.0723 0.8
170.1039 C6H12N5O+ 1 170.1036 1.61
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0447 364184.9 17
57.0699 55685.7 2
58.0289 50703 2
68.0243 260739.6 12
69.0084 664731.8 31
71.0604 245676.1 11
75.0554 872158.5 41
82.0396 41654 2
83.0242 88153.4 4
85.0761 441899.3 21
86.035 473892.7 22
96.0556 262144.7 12
97.0397 366724.2 17
99.0665 51747.2 2
100.0506 786343.1 37
110.0712 44010.6 2
114.0663 1633526.9 78
127.0979 35211.2 1
128.0819 889679.4 42
138.0775 160948.4 7
142.0725 1722091.1 82
170.1039 20779367.2 999
//
