ACCESSION: MSBNK-Eawag-EA034613
RECORD_TITLE: Terbumeton; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-0gdi-9600000000-f05702ba89c2ad6bd8cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0447 C2H5N2+ 1 57.0447 -0.26
58.0287 C2H4NO+ 1 58.0287 -0.52
68.0244 C2H2N3+ 1 68.0243 0.54
69.0084 C2HN2O+ 1 69.0083 0.59
71.0604 C3H7N2+ 1 71.0604 0.36
75.0553 C2H7N2O+ 1 75.0553 0.68
82.04 C3H4N3+ 1 82.04 0.32
83.024 C3H3N2O+ 1 83.024 0.61
85.0509 C2H5N4+ 1 85.0509 0.09
85.0761 C4H9N2+ 1 85.076 0.41
86.0349 C2H4N3O+ 1 86.0349 0.37
96.0557 C4H6N3+ 1 96.0556 0.38
97.0397 C4H5N2O+ 1 97.0396 0.32
99.0665 C3H7N4+ 1 99.0665 0.18
100.0506 C3H6N3O+ 1 100.0505 0.52
110.0462 C3H4N5+ 1 110.0461 0.44
110.0713 C5H8N3+ 1 110.0713 0.33
113.0822 C4H9N4+ 1 113.0822 0.6
114.0662 C4H8N3O+ 1 114.0662 0.28
125.0459 C4H5N4O+ 1 125.0458 1.06
127.0978 C5H11N4+ 1 127.0978 -0.34
128.0819 C5H10N3O+ 1 128.0818 0.33
138.0775 C5H8N5+ 1 138.0774 0.42
142.0724 C4H8N5O+ 1 142.0723 0.31
153.0773 C6H9N4O+ 1 153.0771 1.13
168.0884 C6H10N5O+ 1 168.088 2.22
170.1037 C6H12N5O+ 1 170.1036 0.49
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0447 653195.2 410
58.0287 101890.4 64
68.0244 902297.9 567
69.0084 1244375.5 782
71.0604 348610.1 219
75.0553 928253.5 583
82.04 91672 57
83.024 97248.9 61
85.0509 38459.6 24
85.0761 205695.1 129
86.0349 512459.9 322
96.0557 434634.4 273
97.0397 247705.1 155
99.0665 76805.3 48
100.0506 1588812.8 999
110.0462 31693.5 19
110.0713 8907.8 5
113.0822 19660.1 12
114.0662 468951.5 294
125.0459 12699 7
127.0978 8876.6 5
128.0819 511298.9 321
138.0775 82758.3 52
142.0724 704071.4 442
153.0773 15028.6 9
168.0884 20829 13
170.1037 853509.4 536
//
