ACCESSION: EA009013
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90
CH$NAME: Metribuzin
CH$NAME: 1,2,4-Triazin-5(4H)-one, 4-amino-6-(1,1-dimethylethyl)-3-(methylthio)-
CH$NAME: 4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H14N4O1S1
CH$EXACT_MASS: 214.0883
CH$SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
CH$LINK: CAS 21087-64-9
CH$LINK: KEGG C14332
CH$LINK: PUBCHEM CID:30479
CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28287
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 215.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$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)}
  57.0698 1 C4H9+ 57.0699 -1.52
  58.0399 1 CH4N3+ 58.04 -1.27
  59.9902 1 CH2NS+ 59.9902 -1.11
  60.998 1 CH3NS+ 60.9981 -0.84
  62.0058 1 CH4NS+ 62.0059 -1.07
  68.0494 1 C4H6N+ 68.0495 -1.11
  69.0084 1 C2HN2O+ 69.0083 0.3
  69.0699 1 C5H9+ 69.0699 -0.39
  70.0651 1 C4H8N+ 70.0651 -0.22
  74.0059 1 C2H4NS+ 74.0059 -0.09
  76.0215 1 C2H6NS+ 76.0215 -0.09
  82.0651 1 C5H8N+ 82.0651 -0.31
  84.0807 1 C5H10N+ 84.0808 -0.31
  87.0011 1 C2H3N2S+ 87.0011 -0.41
  88.0089 1 C2H4N2S+ 88.009 -1.14
  89.0168 1 C2H5N2S+ 89.0168 -0.18
  108.0681 1 C6H8N2+ 108.0682 -0.55
  109.0761 1 C6H9N2+ 109.076 0.69
  125.0707 1 C6H9N2O+ 125.0709 -1.91
  125.082 1 C5H9N4+ 125.0822 -1.62
  130.0307 1 C3H6N4S+ 130.0308 -0.84
  131.0385 1 C3H7N4S+ 131.0386 -0.64
  140.0402 1 C6H8N2S+ 140.0403 -0.58
  143.0635 1 C6H11N2S+ 143.0637 -1.72
  145.054 1 C4H9N4S+ 145.0542 -1.54
  156.0588 1 C6H10N3S+ 156.059 -0.99
  171.0585 1 C7H11N2OS+ 171.0587 -0.88
  172.0777 1 C6H12N4S+ 172.0777 -0.28
  184.0539 1 C7H10N3OS+ 184.0539 0
  187.1011 1 C7H15N4S+ 187.1012 -0.5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0698 68046.2 151
  58.0399 169216.8 377
  59.9902 171853.8 383
  60.998 18294.1 40
  62.0058 84129.4 187
  68.0494 32194.8 71
  69.0084 13480.4 30
  69.0699 18283 40
  70.0651 11847.4 26
  74.0059 448050.3 999
  76.0215 7334.4 16
  82.0651 32584 72
  84.0807 140447.2 313
  87.0011 14889 33
  88.0089 6503.1 14
  89.0168 38147.5 85
  108.0681 9727 21
  109.0761 5875.8 13
  125.0707 8163.1 18
  125.082 11004 24
  130.0307 17117.3 38
  131.0385 109857.6 244
  140.0402 8024.3 17
  143.0635 7110.7 15
  145.054 7135.8 15
  156.0588 75297.7 167
  171.0585 42524.8 94
  172.0777 14330.9 31
  184.0539 28133.6 62
  187.1011 84807.3 189
