ACCESSION: EA005807
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$FORMULA: C10H10N4O1
CH$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$LINK: CHEMSPIDER 35563
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -1.63
  56.013 1 C2H2NO+ 56.0131 -1.79
  57.0447 1 C2H5N2+ 57.0447 -0.96
  65.0386 1 C5H5+ 65.0386 0.98
  77.0386 1 C6H5+ 77.0386 0.69
  79.0542 1 C6H7+ 79.0542 -0.59
  80.0495 1 C5H6N+ 80.0495 0.8
  83.024 1 C3H3N2O+ 83.024 0.25
  89.0387 1 C7H5+ 89.0386 0.82
  92.0496 1 C6H6N+ 92.0495 1.24
  93.0576 1 C6H7N+ 93.0573 2.79
  94.0415 1 C6H6O+ 94.0413 2.06
  95.0492 1 C6H7O+ 95.0491 0.83
  104.0495 1 C7H6N+ 104.0495 0.43
  105.0446 1 C6H5N2+ 105.0447 -1
  105.0575 1 C7H7N+ 105.0573 1.8
  106.0651 1 C7H8N+ 106.0651 0.14
  107.0608 1 C6H7N2+ 107.0604 3.97
  118.0524 1 C7H6N2+ 118.0525 -1.01
  159.0789 1 C9H9N3+ 159.0791 -1.44
  174.079 1 C10H10N2O+ 174.0788 1.41
  175.0979 1 C9H11N4+ 175.0978 0.5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0385 6565.3 12
  56.013 10498.4 19
  57.0447 27159.4 51
  65.0386 11546.5 21
  77.0386 87373.2 166
  79.0542 52115.6 99
  80.0495 6956 13
  83.024 17265 32
  89.0387 23106.1 44
  92.0496 24465.8 46
  93.0576 4737.9 9
  94.0415 5236.6 9
  95.0492 12859.5 24
  104.0495 524513.3 999
  105.0446 31261.7 59
  105.0575 12667.7 24
  106.0651 18771.3 35
  107.0608 8540.4 16
  118.0524 35929.7 68
  159.0789 18359.1 34
  174.079 9224.7 17
  175.0979 66471.1 126
