ACCESSION: EA005806
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  53.0386 1 C4H5+ 53.0386 0.82
  56.0129 1 C2H2NO+ 56.0131 -4.11
  57.0447 1 C2H5N2+ 57.0447 -0.61
  59.0238 1 CH3N2O+ 59.024 -3.88
  66.0465 1 C5H6+ 66.0464 1.79
  72.0555 1 C2H6N3+ 72.0556 -2.13
  77.0386 1 C6H5+ 77.0386 0.3
  79.0543 1 C6H7+ 79.0542 0.42
  83.0242 1 C3H3N2O+ 83.024 2.42
  89.0387 1 C7H5+ 89.0386 0.94
  92.0258 1 C6H4O+ 92.0257 1.02
  92.0494 1 C6H6N+ 92.0495 -0.28
  93.0574 1 C6H7N+ 93.0573 1.28
  95.049 1 C6H7O+ 95.0491 -1.49
  104.0495 1 C7H6N+ 104.0495 -0.05
  105.0447 1 C6H5N2+ 105.0447 0.15
  105.0574 1 C7H7N+ 105.0573 0.76
  106.065 1 C7H8N+ 106.0651 -0.9
  107.0603 1 C6H7N2+ 107.0604 -0.7
  118.0525 1 C7H6N2+ 118.0525 -0.76
  119.0604 1 C7H7N2+ 119.0604 0.04
  130.0651 1 C9H8N+ 130.0651 0.19
  134.0711 1 C7H8N3+ 134.0713 -1.59
  145.0396 1 C8H5N2O+ 145.0396 -0.13
  158.0716 1 C9H8N3+ 158.0713 1.81
  159.0791 1 C9H9N3+ 159.0791 0.01
  174.0786 1 C10H10N2O+ 174.0788 -1
  175.0977 1 C9H11N4+ 175.0978 -0.59
  187.074 1 C10H9N3O+ 187.074 0.09
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0386 5189.7 9
  56.0129 10251.7 18
  57.0447 34141.5 60
  59.0238 6846.7 12
  66.0465 8002.8 14
  72.0555 18986.4 33
  77.0386 79405.2 140
  79.0543 69798.9 123
  83.0242 35677.1 62
  89.0387 33180.4 58
  92.0258 6027.3 10
  92.0494 38867.2 68
  93.0574 8301.8 14
  95.049 12766.8 22
  104.0495 565976.8 999
  105.0447 19743.1 34
  105.0574 34376.2 60
  106.065 48073.6 84
  107.0603 14317.8 25
  118.0525 26384.5 46
  119.0604 14579.5 25
  130.0651 47900.8 84
  134.0711 27012.6 47
  145.0396 15622.2 27
  158.0716 14651.6 25
  159.0791 44835.6 79
  174.0786 83829.2 147
  175.0977 383153.6 676
  187.074 5728.9 10
