ACCESSION: MSBNK-Eawag-EA005804
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0ufr-0980000000-433993658b14031cc487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.08
  72.0443 C3H6NO+ 1 72.0444 -1.39
  72.0557 C2H6N3+ 1 72.0556 0.78
  77.0387 C6H5+ 1 77.0386 1.99
  79.0542 C6H7+ 1 79.0542 -0.21
  83.0242 C3H3N2O+ 1 83.024 2.42
  89.0386 C7H5+ 1 89.0386 0.26
  100.0503 C3H6N3O+ 1 100.0505 -2.38
  104.0495 C7H6N+ 1 104.0495 0.14
  105.0573 C7H7N+ 1 105.0573 0.47
  106.0651 C7H8N+ 1 106.0651 0.14
  117.0444 C7H5N2+ 1 117.0447 -2.69
  118.0655 C8H8N+ 1 118.0651 3.51
  119.0605 C7H7N2+ 1 119.0604 1.39
  130.0652 C9H8N+ 1 130.0651 0.8
  132.0678 C8H8N2+ 1 132.0682 -3.1
  134.0712 C7H8N3+ 1 134.0713 -0.25
  145.0396 C8H5N2O+ 1 145.0396 -0.13
  158.0593 C10H8NO+ 2 158.06 -4.68
  158.0713 C9H8N3+ 1 158.0713 0.48
  159.079 C9H9N3+ 1 159.0791 -0.43
  174.0788 C10H10N2O+ 1 174.0788 0.49
  175.0979 C9H11N4+ 1 175.0978 0.38
  186.0659 C10H8N3O+ 1 186.0662 -1.33
  187.0743 C10H9N3O+ 1 187.074 1.27
  203.0928 C10H11N4O+ 1 203.0927 0.51
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0447 38028.3 12
  72.0443 24161.3 7
  72.0557 16350.6 5
  77.0387 20294.3 6
  79.0542 64112.9 20
  83.0242 28525.1 9
  89.0386 32520.6 10
  100.0503 14963.7 4
  104.0495 298864.1 96
  105.0573 13814.6 4
  106.0651 147348.5 47
  117.0444 10072.1 3
  118.0655 7155.8 2
  119.0605 24901.3 8
  130.0652 67856 21
  132.0678 10387.6 3
  134.0712 39045 12
  145.0396 113677.5 36
  158.0593 12886.1 4
  158.0713 49326.4 15
  159.079 32961.1 10
  174.0788 474651.2 152
  175.0979 2073471.2 668
  186.0659 33044.6 10
  187.0743 9875.2 3
  203.0928 3100712.9 999
//