ACCESSION: EA005812
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  56.013 1 C2H2NO+ 56.0131 -1.43
  57.0447 1 C2H5N2+ 57.0447 -0.61
  59.0239 1 CH3N2O+ 59.024 -1.34
  65.0386 1 C5H5+ 65.0386 0.98
  66.0465 1 C5H6+ 66.0464 1.49
  72.0443 1 C3H6NO+ 72.0444 -0.7
  72.0557 1 C2H6N3+ 72.0556 0.92
  77.0386 1 C6H5+ 77.0386 0.43
  79.0543 1 C6H7+ 79.0542 0.67
  83.024 1 C3H3N2O+ 83.024 0.61
  89.0386 1 C7H5+ 89.0386 0.6
  91.0544 1 C7H7+ 91.0542 2.12
  92.0257 1 C6H4O+ 92.0257 0.04
  92.0495 1 C6H6N+ 92.0495 0.59
  93.0576 1 C6H7N+ 93.0573 3.43
  94.0414 1 C6H6O+ 94.0413 1.42
  95.0495 1 C6H7O+ 95.0491 3.46
  104.0496 1 C7H6N+ 104.0495 0.91
  105.0448 1 C6H5N2+ 105.0447 1.1
  105.0573 1 C7H7N+ 105.0573 0.47
  106.0652 1 C7H8N+ 106.0651 0.51
  107.0606 1 C6H7N2+ 107.0604 2.01
  117.0447 1 C7H5N2+ 117.0447 0.05
  118.0526 1 C7H6N2+ 118.0525 0.85
  118.0651 1 C8H8N+ 118.0651 0.12
  119.0603 1 C7H7N2+ 119.0604 -0.21
  130.0652 1 C9H8N+ 130.0651 0.65
  134.0713 1 C7H8N3+ 134.0713 0.49
  145.0398 1 C8H5N2O+ 145.0396 1.18
  158.0714 1 C9H8N3+ 158.0713 0.61
  159.0792 1 C9H9N3+ 159.0791 0.76
  173.0708 1 C10H9N2O+ 173.0709 -0.57
  174.0788 1 C10H10N2O+ 174.0788 0.15
  175.0979 1 C9H11N4+ 175.0978 0.56
  187.0736 1 C10H9N3O+ 187.074 -2.26
  203.0932 1 C10H11N4O+ 203.0927 2.33
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.013 4145.5 13
  57.0447 21568.3 69
  59.0239 3193.4 10
  65.0386 2598.6 8
  66.0465 2826.5 9
  72.0443 3615.5 11
  72.0557 12021.9 38
  77.0386 43272.7 139
  79.0543 41797.9 134
  83.024 16375.3 52
  89.0386 16315.7 52
  91.0544 3212.4 10
  92.0257 2844.9 9
  92.0495 20320.6 65
  93.0576 2497.5 8
  94.0414 3315.1 10
  95.0495 3531.6 11
  104.0496 310048.4 999
  105.0448 10061.8 32
  105.0573 18236.2 58
  106.0652 26852 86
  107.0606 5799.6 18
  117.0447 7495.2 24
  118.0526 15236.8 49
  118.0651 3253.6 10
  119.0603 8681.5 27
  130.0652 17671.4 56
  134.0713 12759.4 41
  145.0398 7828.9 25
  158.0714 8976.5 28
  159.0792 27071.2 87
  173.0708 3924.4 12
  174.0788 34319.1 110
  175.0979 194293.7 626
  187.0736 3666.8 11
  203.0932 37274.5 120
