ACCESSION: EA005805
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  57.0447 1 C2H5N2+ 57.0447 -0.96
  72.0443 1 C3H6NO+ 72.0444 -1.67
  72.0558 1 C2H6N3+ 72.0556 2.03
  77.0386 1 C6H5+ 77.0386 0.56
  79.0543 1 C6H7+ 79.0542 0.55
  83.0241 1 C3H3N2O+ 83.024 0.97
  89.0386 1 C7H5+ 89.0386 0.26
  91.0542 1 C7H7+ 91.0542 -0.62
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0574 1 C6H7N+ 93.0573 1.28
  100.0501 1 C3H6N3O+ 100.0505 -4.18
  103.0542 1 C8H7+ 103.0542 -0.26
  104.0495 1 C7H6N+ 104.0495 0.52
  105.0449 1 C6H5N2+ 105.0447 1.29
  105.0572 1 C7H7N+ 105.0573 -0.48
  106.0652 1 C7H8N+ 106.0651 0.51
  107.0603 1 C6H7N2+ 107.0604 -0.42
  116.0499 1 C8H6N+ 116.0495 3.83
  117.0445 1 C7H5N2+ 117.0447 -2.26
  118.0525 1 C7H6N2+ 118.0525 -0.17
  118.065 1 C8H8N+ 118.0651 -1.23
  119.0606 1 C7H7N2+ 119.0604 1.81
  130.0652 1 C9H8N+ 130.0651 0.26
  132.0679 1 C8H8N2+ 132.0682 -2.04
  134.0712 1 C7H8N3+ 134.0713 -0.47
  145.0397 1 C8H5N2O+ 145.0396 0.14
  158.0712 1 C9H8N3+ 158.0713 -0.72
  159.079 1 C9H9N3+ 159.0791 -0.31
  174.0788 1 C10H10N2O+ 174.0788 -0.03
  175.0979 1 C9H11N4+ 175.0978 0.27
  187.0733 1 C10H9N3O+ 187.074 -3.6
  203.0922 1 C10H11N4O+ 203.0927 -2.45
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.0447 54988.7 38
  72.0443 16150 11
  72.0558 27104.7 18
  77.0386 50269.4 34
  79.0543 86330.2 60
  83.0241 40122.8 27
  89.0386 44420.8 30
  91.0542 8616.2 5
  92.0495 30529 21
  93.0574 8013.9 5
  100.0501 8860.8 6
  103.0542 7831.2 5
  104.0495 486043 338
  105.0449 14819.1 10
  105.0572 42401.4 29
  106.0652 107314 74
  107.0603 12386.1 8
  116.0499 8485.6 5
  117.0445 18574.9 12
  118.0525 7837.9 5
  118.065 8698.2 6
  119.0606 20343.4 14
  130.0652 76994.5 53
  132.0679 8626.8 6
  134.0712 34845.9 24
  145.0397 73960.5 51
  158.0712 48004.4 33
  159.079 76216.6 53
  174.0788 293520.9 204
  175.0979 1435195 999
  187.0733 11819.1 8
  203.0922 511633.4 356
