ACCESSION: MSBNK-Eawag-EA005806
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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: splash10-0ufr-2900000000-31494a9282c827d1f728
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.82
56.0129 C2H2NO+ 1 56.0131 -4.11
57.0447 C2H5N2+ 1 57.0447 -0.61
59.0238 CH3N2O+ 1 59.024 -3.88
66.0465 C5H6+ 1 66.0464 1.79
72.0555 C2H6N3+ 1 72.0556 -2.13
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 0.42
83.0242 C3H3N2O+ 1 83.024 2.42
89.0387 C7H5+ 1 89.0386 0.94
92.0258 C6H4O+ 1 92.0257 1.02
92.0494 C6H6N+ 1 92.0495 -0.28
93.0574 C6H7N+ 1 93.0573 1.28
95.049 C6H7O+ 1 95.0491 -1.49
104.0495 C7H6N+ 1 104.0495 -0.05
105.0447 C6H5N2+ 1 105.0447 0.15
105.0574 C7H7N+ 1 105.0573 0.76
106.065 C7H8N+ 1 106.0651 -0.9
107.0603 C6H7N2+ 1 107.0604 -0.7
118.0525 C7H6N2+ 1 118.0525 -0.76
119.0604 C7H7N2+ 1 119.0604 0.04
130.0651 C9H8N+ 1 130.0651 0.19
134.0711 C7H8N3+ 1 134.0713 -1.59
145.0396 C8H5N2O+ 1 145.0396 -0.13
158.0716 C9H8N3+ 1 158.0713 1.81
159.0791 C9H9N3+ 1 159.0791 0.01
174.0786 C10H10N2O+ 1 174.0788 -1
175.0977 C9H11N4+ 1 175.0978 -0.59
187.074 C10H9N3O+ 1 187.074 0.09
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0386 5189.7 9
56.0129 10251.7 18
57.0447 34141.5 60
59.0238 6846.7 12
66.0465 8002.8 14
72.0555 18986.4 33
77.0386 79405.2 140
79.0543 69798.9 123
83.0242 35677.1 62
89.0387 33180.4 58
92.0258 6027.3 10
92.0494 38867.2 68
93.0574 8301.8 14
95.049 12766.8 22
104.0495 565976.8 999
105.0447 19743.1 34
105.0574 34376.2 60
106.065 48073.6 84
107.0603 14317.8 25
118.0525 26384.5 46
119.0604 14579.5 25
130.0651 47900.8 84
134.0711 27012.6 47
145.0396 15622.2 27
158.0716 14651.6 25
159.0791 44835.6 79
174.0786 83829.2 147
175.0977 383153.6 676
187.074 5728.9 10
//
