ACCESSION: EA005810
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  57.0447 1 C2H5N2+ 57.0447 -0.96
  72.0444 1 C3H6NO+ 72.0444 0.14
  72.0557 1 C2H6N3+ 72.0556 0.5
  77.0386 1 C6H5+ 77.0386 0.3
  79.0543 1 C6H7+ 79.0542 0.93
  83.024 1 C3H3N2O+ 83.024 0.37
  89.0386 1 C7H5+ 89.0386 0.04
  92.0497 1 C6H6N+ 92.0495 2.22
  100.0505 1 C3H6N3O+ 100.0505 -0.58
  104.0495 1 C7H6N+ 104.0495 0.23
  105.0571 1 C7H7N+ 105.0573 -2.1
  106.0652 1 C7H8N+ 106.0651 0.42
  116.0496 1 C8H6N+ 116.0495 0.73
  118.0655 1 C8H8N+ 118.0651 3.42
  119.0604 1 C7H7N2+ 119.0604 0.04
  130.0652 1 C9H8N+ 130.0651 0.57
  132.0684 1 C8H8N2+ 132.0682 1.14
  134.0713 1 C7H8N3+ 134.0713 0.57
  145.0397 1 C8H5N2O+ 145.0396 0.63
  158.0597 1 C10H8NO+ 158.06 -2.15
  158.0714 1 C9H8N3+ 158.0713 0.86
  159.0791 1 C9H9N3+ 159.0791 -0.05
  174.0789 1 C10H10N2O+ 174.0788 0.66
  175.098 1 C9H11N4+ 175.0978 0.78
  186.0663 1 C10H8N3O+ 186.0662 0.71
  187.0741 1 C10H9N3O+ 187.074 0.46
  203.0929 1 C10H11N4O+ 203.0927 0.8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0447 27237.3 13
  72.0444 16024.4 8
  72.0557 14551.4 7
  77.0386 16320.5 8
  79.0543 42423.9 21
  83.024 17987.4 8
  89.0386 27196.4 13
  92.0497 5763 2
  100.0505 6513.4 3
  104.0495 165514.8 82
  105.0571 9520.5 4
  106.0652 81146.8 40
  116.0496 9257.2 4
  118.0655 5063.1 2
  119.0604 14762.2 7
  130.0652 33148.2 16
  132.0684 6982.5 3
  134.0713 24696.4 12
  145.0397 64073.9 31
  158.0597 5424.3 2
  158.0714 26166 13
  159.0791 13364.9 6
  174.0789 267800.4 133
  175.098 1269231.7 633
  186.0663 22786.9 11
  187.0741 9120.3 4
  203.0929 2000963.2 999
