ACCESSION: MSBNK-Eawag-EA005805
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0fb9-1910000000-7e8c29f54bee1b08b65f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  72.0443 C3H6NO+ 1 72.0444 -1.67
  72.0558 C2H6N3+ 1 72.0556 2.03
  77.0386 C6H5+ 1 77.0386 0.56
  79.0543 C6H7+ 1 79.0542 0.55
  83.0241 C3H3N2O+ 1 83.024 0.97
  89.0386 C7H5+ 1 89.0386 0.26
  91.0542 C7H7+ 1 91.0542 -0.62
  92.0495 C6H6N+ 1 92.0495 0.16
  93.0574 C6H7N+ 1 93.0573 1.28
  100.0501 C3H6N3O+ 1 100.0505 -4.18
  103.0542 C8H7+ 1 103.0542 -0.26
  104.0495 C7H6N+ 1 104.0495 0.52
  105.0449 C6H5N2+ 1 105.0447 1.29
  105.0572 C7H7N+ 1 105.0573 -0.48
  106.0652 C7H8N+ 1 106.0651 0.51
  107.0603 C6H7N2+ 1 107.0604 -0.42
  116.0499 C8H6N+ 1 116.0495 3.83
  117.0445 C7H5N2+ 1 117.0447 -2.26
  118.0525 C7H6N2+ 1 118.0525 -0.17
  118.065 C8H8N+ 1 118.0651 -1.23
  119.0606 C7H7N2+ 1 119.0604 1.81
  130.0652 C9H8N+ 1 130.0651 0.26
  132.0679 C8H8N2+ 1 132.0682 -2.04
  134.0712 C7H8N3+ 1 134.0713 -0.47
  145.0397 C8H5N2O+ 1 145.0396 0.14
  158.0712 C9H8N3+ 1 158.0713 -0.72
  159.079 C9H9N3+ 1 159.0791 -0.31
  174.0788 C10H10N2O+ 1 174.0788 -0.03
  175.0979 C9H11N4+ 1 175.0978 0.27
  187.0733 C10H9N3O+ 1 187.074 -3.6
  203.0922 C10H11N4O+ 1 203.0927 -2.45
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.0447 54988.7 38
  72.0443 16150 11
  72.0558 27104.7 18
  77.0386 50269.4 34
  79.0543 86330.2 60
  83.0241 40122.8 27
  89.0386 44420.8 30
  91.0542 8616.2 5
  92.0495 30529 21
  93.0574 8013.9 5
  100.0501 8860.8 6
  103.0542 7831.2 5
  104.0495 486043 338
  105.0449 14819.1 10
  105.0572 42401.4 29
  106.0652 107314 74
  107.0603 12386.1 8
  116.0499 8485.6 5
  117.0445 18574.9 12
  118.0525 7837.9 5
  118.065 8698.2 6
  119.0606 20343.4 14
  130.0652 76994.5 53
  132.0679 8626.8 6
  134.0712 34845.9 24
  145.0397 73960.5 51
  158.0712 48004.4 33
  159.079 76216.6 53
  174.0788 293520.9 204
  175.0979 1435195 999
  187.0733 11819.1 8
  203.0922 511633.4 356
//