ACCESSION: MSBNK-Eawag-EA005811
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 60%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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: splash10-0fb9-1910000000-3242963e1bad74bff277
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0131 C2H2NO+ 1 56.0131 0.71
57.0447 C2H5N2+ 1 57.0447 -0.96
59.0239 CH3N2O+ 1 59.024 -1
72.0446 C3H6NO+ 1 72.0444 2.5
72.0557 C2H6N3+ 1 72.0556 0.64
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 0.67
83.0241 C3H3N2O+ 1 83.024 0.97
89.0386 C7H5+ 1 89.0386 0.04
92.0257 C6H4O+ 1 92.0257 0.26
92.0496 C6H6N+ 1 92.0495 0.92
95.049 C6H7O+ 1 95.0491 -1.28
100.0506 C3H6N3O+ 1 100.0505 0.42
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.71
105.0449 C6H5N2+ 1 105.0447 1.48
105.0573 C7H7N+ 1 105.0573 -0.01
106.0652 C7H8N+ 1 106.0651 0.61
107.0605 C6H7N2+ 1 107.0604 0.98
117.0449 C7H5N2+ 1 117.0447 1.16
117.0573 C8H7N+ 1 117.0573 -0.01
118.0526 C7H6N2+ 1 118.0525 0.85
118.065 C8H8N+ 1 118.0651 -1.06
119.0604 C7H7N2+ 1 119.0604 0.38
130.0652 C9H8N+ 1 130.0651 0.8
134.0713 C7H8N3+ 1 134.0713 -0.1
145.0397 C8H5N2O+ 1 145.0396 0.63
158.0588 C8H6N4+ 1 158.0587 0.52
158.0715 C9H8N3+ 1 158.0713 1.18
159.0791 C9H9N3+ 1 159.0791 0.2
173.0715 C10H9N2O+ 1 173.0709 3.3
174.0789 C10H10N2O+ 1 174.0788 0.61
175.098 C9H11N4+ 1 175.0978 1.07
186.0663 C10H8N3O+ 1 186.0662 0.49
187.0739 C10H9N3O+ 1 187.074 -0.66
203.0929 C10H11N4O+ 1 203.0927 0.8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0131 6538.3 7
57.0447 30761.8 35
59.0239 4591.9 5
72.0446 5299.3 6
72.0557 13501.9 15
77.0386 28501.9 32
79.0543 53436.3 61
83.0241 28186.8 32
89.0386 19354.9 22
92.0257 3937.8 4
92.0496 21131.8 24
95.049 3515.4 4
100.0506 5251.2 6
103.0542 4982.5 5
104.0495 308018.4 355
105.0449 8717.8 10
105.0573 21547.2 24
106.0652 70159 81
107.0605 8731.4 10
117.0449 8818.3 10
117.0573 3006.9 3
118.0526 4055 4
118.065 5318.6 6
119.0604 11944.4 13
130.0652 44084.6 50
134.0713 19804.7 22
145.0397 34965 40
158.0588 2476.4 2
158.0715 31783 36
159.0791 41201.7 47
173.0715 5754.3 6
174.0789 168666 194
175.098 864478.2 999
186.0663 5271.5 6
187.0739 6503.4 7
203.0929 338637 391
//
