ACCESSION: MSBNK-Eawag-EA005813
RECORD_TITLE: Metamitron; 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 58
CH$NAME: Metamitron
CH$NAME: 4-Amino-4,5-dihydro-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10N4O
CH$EXACT_MASS: 202.0860
CH$SMILES: c(ccc1C(=NN=C2C)C(=O)N2N)cc1
CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
CH$LINK: CAS
41394-05-2
CH$LINK: KEGG
C10930
CH$LINK: PUBCHEM
CID:38854
CH$LINK: INCHIKEY
VHCNQEUWZYOAEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35563
CH$LINK: COMPTOX
DTXSID7047568
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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.093
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
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: splash10-0udi-3900000000-9ddff6e3e6a550898b73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
56.013 C2H2NO+ 1 56.0131 -0.72
57.0447 C2H5N2+ 1 57.0447 -0.78
59.024 CH3N2O+ 1 59.024 -0.32
65.0385 C5H5+ 1 65.0386 -0.56
72.0556 C2H6N3+ 1 72.0556 0.23
77.0386 C6H5+ 1 77.0386 0.17
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.55
83.024 C3H3N2O+ 1 83.024 0.01
89.0386 C7H5+ 1 89.0386 -0.3
91.0543 C7H7+ 1 91.0542 1.35
92.0258 C6H4O+ 1 92.0257 1.13
92.0495 C6H6N+ 1 92.0495 0.26
93.0573 C6H7N+ 1 93.0573 0.21
94.0413 C6H6O+ 1 94.0413 -0.17
95.0491 C6H7O+ 1 95.0491 -0.22
103.0542 C8H7+ 1 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.43
105.0447 C6H5N2+ 1 105.0447 0.05
105.0573 C7H7N+ 1 105.0573 0.28
106.0652 C7H8N+ 1 106.0651 0.61
107.0604 C6H7N2+ 1 107.0604 0.61
116.0496 C8H6N+ 1 116.0495 1.07
117.0447 C7H5N2+ 1 117.0447 0.22
118.0526 C7H6N2+ 1 118.0525 0.09
119.0604 C7H7N2+ 1 119.0604 0.21
130.0652 C9H8N+ 1 130.0651 0.57
159.0791 C9H9N3+ 1 159.0791 -0.05
174.0788 C10H10N2O+ 1 174.0788 -0.08
175.0979 C9H11N4+ 1 175.0978 0.5
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
53.0386 2548.2 9
56.013 4849.7 18
57.0447 14616.1 57
59.024 3466.1 13
65.0385 5274.6 20
72.0556 2256.3 8
77.0386 45783.7 178
79.0542 19982.9 77
80.0495 2954.2 11
83.024 8904.3 34
89.0386 11396.5 44
91.0543 2220.4 8
92.0258 2004.6 7
92.0495 12071.1 47
93.0573 2613.8 10
94.0413 2503.7 9
95.0491 6391 24
103.0542 1931.1 7
104.0495 256111.3 999
105.0447 14154.3 55
105.0573 10309.3 40
106.0652 4912.9 19
107.0604 4777.7 18
116.0496 1890.5 7
117.0447 3464.4 13
118.0526 18937.8 73
119.0604 2692.7 10
130.0652 7250.8 28
159.0791 7245.4 28
174.0788 7089.8 27
175.0979 26602.8 103
//
