ACCESSION: MSBNK-Eawag-EA005801
RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-00b9-0900000000-4fad41fc660ae3946e97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0445 C3H6NO+ 1 72.0444 1.66
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0543 C6H7+ 1 79.0542 0.93
  83.0241 C3H3N2O+ 1 83.024 0.73
  89.0386 C7H5+ 1 89.0386 0.15
  91.0541 C7H7+ 1 91.0542 -1.61
  94.0652 C6H8N+ 1 94.0651 1
  100.0507 C3H6N3O+ 1 100.0505 1.22
  103.0542 C8H7+ 1 103.0542 -0.26
  104.0495 C7H6N+ 1 104.0495 0.62
  106.0652 C7H8N+ 1 106.0651 0.8
  115.0538 C9H7+ 1 115.0542 -3.27
  116.0497 C8H6N+ 1 116.0495 2.02
  117.0331 C8H5O+ 1 117.0335 -3.68
  117.0453 C7H5N2+ 1 117.0447 4.83
  117.0573 C8H7N+ 1 117.0573 0.42
  118.0652 C8H8N+ 1 118.0651 0.21
  119.0604 C7H7N2+ 1 119.0604 -0.12
  120.0808 C8H10N+ 1 120.0808 0.45
  130.0651 C9H8N+ 1 130.0651 0.11
  131.0487 C9H7O+ 1 131.0491 -3.6
  132.0684 C8H8N2+ 1 132.0682 1.74
  132.0808 C9H10N+ 1 132.0808 0.56
  134.0605 C8H8NO+ 1 134.06 3.06
  134.0711 C7H8N3+ 1 134.0713 -1.52
  143.0606 C9H7N2+ 1 143.0604 1.85
  145.0397 C8H5N2O+ 1 145.0396 0.42
  148.0761 C9H10NO+ 1 148.0757 2.5
  158.0602 C10H8NO+ 1 158.06 1.26
  158.0713 C9H8N3+ 1 158.0713 0.23
  174.0789 C10H10N2O+ 1 174.0788 0.78
  175.0977 C9H11N4+ 1 175.0978 -0.82
  186.0666 C10H8N3O+ 1 186.0662 2.11
  187.0747 C10H9N3O+ 1 187.074 3.67
  203.0927 C10H11N4O+ 1 203.0927 -0.28
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  72.0445 70925.8 36
  77.0385 56709 29
  79.0543 258379.3 132
  83.0241 25259.1 12
  89.0386 63993.4 32
  91.0541 20163.3 10
  94.0652 13581 6
  100.0507 36621.5 18
  103.0542 43921.9 22
  104.0495 519663.1 266
  106.0652 844434.8 432
  115.0538 8545 4
  116.0497 67681.7 34
  117.0331 27615.8 14
  117.0453 13254.4 6
  117.0573 36085.9 18
  118.0652 42276.6 21
  119.0604 75659.1 38
  120.0808 76821.2 39
  130.0651 438508.1 224
  131.0487 14905.4 7
  132.0684 55044.3 28
  132.0808 14711.2 7
  134.0605 21202.1 10
  134.0711 32672 16
  143.0606 23266.3 11
  145.0397 478562.7 245
  148.0761 12784.2 6
  158.0602 122634 62
  158.0713 57273.8 29
  174.0789 1533785.7 785
  175.0977 1949570.7 999
  186.0666 98925.1 50
  187.0747 15319.9 7
  203.0927 471441.3 241
//