ACCESSION: EA005811
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0131 1 C2H2NO+ 56.0131 0.71
  57.0447 1 C2H5N2+ 57.0447 -0.96
  59.0239 1 CH3N2O+ 59.024 -1
  72.0446 1 C3H6NO+ 72.0444 2.5
  72.0557 1 C2H6N3+ 72.0556 0.64
  77.0386 1 C6H5+ 77.0386 0.3
  79.0543 1 C6H7+ 79.0542 0.67
  83.0241 1 C3H3N2O+ 83.024 0.97
  89.0386 1 C7H5+ 89.0386 0.04
  92.0257 1 C6H4O+ 92.0257 0.26
  92.0496 1 C6H6N+ 92.0495 0.92
  95.049 1 C6H7O+ 95.0491 -1.28
  100.0506 1 C3H6N3O+ 100.0505 0.42
  103.0542 1 C8H7+ 103.0542 0.03
  104.0495 1 C7H6N+ 104.0495 0.71
  105.0449 1 C6H5N2+ 105.0447 1.48
  105.0573 1 C7H7N+ 105.0573 -0.01
  106.0652 1 C7H8N+ 106.0651 0.61
  107.0605 1 C6H7N2+ 107.0604 0.98
  117.0449 1 C7H5N2+ 117.0447 1.16
  117.0573 1 C8H7N+ 117.0573 -0.01
  118.0526 1 C7H6N2+ 118.0525 0.85
  118.065 1 C8H8N+ 118.0651 -1.06
  119.0604 1 C7H7N2+ 119.0604 0.38
  130.0652 1 C9H8N+ 130.0651 0.8
  134.0713 1 C7H8N3+ 134.0713 -0.1
  145.0397 1 C8H5N2O+ 145.0396 0.63
  158.0588 1 C8H6N4+ 158.0587 0.52
  158.0715 1 C9H8N3+ 158.0713 1.18
  159.0791 1 C9H9N3+ 159.0791 0.2
  173.0715 1 C10H9N2O+ 173.0709 3.3
  174.0789 1 C10H10N2O+ 174.0788 0.61
  175.098 1 C9H11N4+ 175.0978 1.07
  186.0663 1 C10H8N3O+ 186.0662 0.49
  187.0739 1 C10H9N3O+ 187.074 -0.66
  203.0929 1 C10H11N4O+ 203.0927 0.8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.0131 6538.3 7
  57.0447 30761.8 35
  59.0239 4591.9 5
  72.0446 5299.3 6
  72.0557 13501.9 15
  77.0386 28501.9 32
  79.0543 53436.3 61
  83.0241 28186.8 32
  89.0386 19354.9 22
  92.0257 3937.8 4
  92.0496 21131.8 24
  95.049 3515.4 4
  100.0506 5251.2 6
  103.0542 4982.5 5
  104.0495 308018.4 355
  105.0449 8717.8 10
  105.0573 21547.2 24
  106.0652 70159 81
  107.0605 8731.4 10
  117.0449 8818.3 10
  117.0573 3006.9 3
  118.0526 4055 4
  118.065 5318.6 6
  119.0604 11944.4 13
  130.0652 44084.6 50
  134.0713 19804.7 22
  145.0397 34965 40
  158.0588 2476.4 2
  158.0715 31783 36
  159.0791 41201.7 47
  173.0715 5754.3 6
  174.0789 168666 194
  175.098 864478.2 999
  186.0663 5271.5 6
  187.0739 6503.4 7
  203.0929 338637 391
