ACCESSION: MSBNK-Eawag-EQ009102
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 91

CH$NAME: Metribuzin-desamino
CH$NAME: Deaminometribuzin
CH$NAME: 6-tert-butyl-3-(methylthio)-2H-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₃N₃OS
CH$EXACT_MASS: 199.27332
CH$SMILES: CC(C)(C)C1=NNC(=NC1=O)SC
CH$IUPAC: InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)
CH$LINK: CAS 35045-02-4
CH$LINK: PUBCHEM CID:37208
CH$LINK: INCHIKEY MIWRSUQXSCLDNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33978
CH$LINK: COMPTOX DTXSID0052839

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.085
MS$FOCUSED_ION: PRECURSOR_M/Z 200.0852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-0190000000-b8401b1cde2fff464147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.17
  74.0056 C2H4NS+ 1 74.0059 -3.47
  84.0807 C5H10N+ 1 84.0808 -0.54
  89.0167 C2H5N2S+ 1 89.0168 -1.41
  97.0648 C6H9O+ 1 97.0648 -0.32
  112.0757 C6H10NO+ 1 112.0757 -0.27
  116.0276 C3H6N3S+ 1 116.0277 -0.47
  130.0433 C4H8N3S+ 1 130.0433 -0.04
  144.0226 C4H6N3OS+ 1 144.0226 0.21
  157.0664 C6H11N3S+ 1 157.0668 -2.67
  172.0902 C7H14N3S+ 1 172.0903 -0.26
  185.0618 C7H11N3OS+ 1 185.0617 0.62
  200.0851 C8H14N3OS+ 1 200.0852 -0.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0698 34154064 23
  74.0056 5019210.5 3
  84.0807 4868539.5 3
  89.0167 2152671.8 1
  97.0648 1828106.6 1
  112.0757 2785677.8 1
  116.0276 6248951 4
  130.0433 9897780 6
  144.0226 5652728 3
  157.0664 2966808.2 2
  172.0902 150621904 104
  185.0618 1970746.9 1
  200.0851 1445045376 999
//