ACCESSION: MSBNK-Eawag-EA005812
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ufr-2900000000-785056bc91895f0f12df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.013 C2H2NO+ 1 56.0131 -1.43
  57.0447 C2H5N2+ 1 57.0447 -0.61
  59.0239 CH3N2O+ 1 59.024 -1.34
  65.0386 C5H5+ 1 65.0386 0.98
  66.0465 C5H6+ 1 66.0464 1.49
  72.0443 C3H6NO+ 1 72.0444 -0.7
  72.0557 C2H6N3+ 1 72.0556 0.92
  77.0386 C6H5+ 1 77.0386 0.43
  79.0543 C6H7+ 1 79.0542 0.67
  83.024 C3H3N2O+ 1 83.024 0.61
  89.0386 C7H5+ 1 89.0386 0.6
  91.0544 C7H7+ 1 91.0542 2.12
  92.0257 C6H4O+ 1 92.0257 0.04
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0576 C6H7N+ 1 93.0573 3.43
  94.0414 C6H6O+ 1 94.0413 1.42
  95.0495 C6H7O+ 1 95.0491 3.46
  104.0496 C7H6N+ 1 104.0495 0.91
  105.0448 C6H5N2+ 1 105.0447 1.1
  105.0573 C7H7N+ 1 105.0573 0.47
  106.0652 C7H8N+ 1 106.0651 0.51
  107.0606 C6H7N2+ 1 107.0604 2.01
  117.0447 C7H5N2+ 1 117.0447 0.05
  118.0526 C7H6N2+ 1 118.0525 0.85
  118.0651 C8H8N+ 1 118.0651 0.12
  119.0603 C7H7N2+ 1 119.0604 -0.21
  130.0652 C9H8N+ 1 130.0651 0.65
  134.0713 C7H8N3+ 1 134.0713 0.49
  145.0398 C8H5N2O+ 1 145.0396 1.18
  158.0714 C9H8N3+ 1 158.0713 0.61
  159.0792 C9H9N3+ 1 159.0791 0.76
  173.0708 C10H9N2O+ 1 173.0709 -0.57
  174.0788 C10H10N2O+ 1 174.0788 0.15
  175.0979 C9H11N4+ 1 175.0978 0.56
  187.0736 C10H9N3O+ 1 187.074 -2.26
  203.0932 C10H11N4O+ 1 203.0927 2.33
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.013 4145.5 13
  57.0447 21568.3 69
  59.0239 3193.4 10
  65.0386 2598.6 8
  66.0465 2826.5 9
  72.0443 3615.5 11
  72.0557 12021.9 38
  77.0386 43272.7 139
  79.0543 41797.9 134
  83.024 16375.3 52
  89.0386 16315.7 52
  91.0544 3212.4 10
  92.0257 2844.9 9
  92.0495 20320.6 65
  93.0576 2497.5 8
  94.0414 3315.1 10
  95.0495 3531.6 11
  104.0496 310048.4 999
  105.0448 10061.8 32
  105.0573 18236.2 58
  106.0652 26852 86
  107.0606 5799.6 18
  117.0447 7495.2 24
  118.0526 15236.8 49
  118.0651 3253.6 10
  119.0603 8681.5 27
  130.0652 17671.4 56
  134.0713 12759.4 41
  145.0398 7828.9 25
  158.0714 8976.5 28
  159.0792 27071.2 87
  173.0708 3924.4 12
  174.0788 34319.1 110
  175.0979 194293.7 626
  187.0736 3666.8 11
  203.0932 37274.5 120
//