ACCESSION: MSBNK-Eawag-EA005810
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$FORMULA: C₁₀H₁₀N₄O
CH$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$LINK: CHEMSPIDER 35563
CH$LINK: COMPTOX DTXSID7047568

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0ufr-0980000000-6e6972f1df5ede3c0c68
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  72.0444 C3H6NO+ 1 72.0444 0.14
  72.0557 C2H6N3+ 1 72.0556 0.5
  77.0386 C6H5+ 1 77.0386 0.3
  79.0543 C6H7+ 1 79.0542 0.93
  83.024 C3H3N2O+ 1 83.024 0.37
  89.0386 C7H5+ 1 89.0386 0.04
  92.0497 C6H6N+ 1 92.0495 2.22
  100.0505 C3H6N3O+ 1 100.0505 -0.58
  104.0495 C7H6N+ 1 104.0495 0.23
  105.0571 C7H7N+ 1 105.0573 -2.1
  106.0652 C7H8N+ 1 106.0651 0.42
  116.0496 C8H6N+ 1 116.0495 0.73
  118.0655 C8H8N+ 1 118.0651 3.42
  119.0604 C7H7N2+ 1 119.0604 0.04
  130.0652 C9H8N+ 1 130.0651 0.57
  132.0684 C8H8N2+ 1 132.0682 1.14
  134.0713 C7H8N3+ 1 134.0713 0.57
  145.0397 C8H5N2O+ 1 145.0396 0.63
  158.0597 C10H8NO+ 1 158.06 -2.15
  158.0714 C9H8N3+ 1 158.0713 0.86
  159.0791 C9H9N3+ 1 159.0791 -0.05
  174.0789 C10H10N2O+ 1 174.0788 0.66
  175.098 C9H11N4+ 1 175.0978 0.78
  186.0663 C10H8N3O+ 1 186.0662 0.71
  187.0741 C10H9N3O+ 1 187.074 0.46
  203.0929 C10H11N4O+ 1 203.0927 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
//