ACCESSION: EA009006
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 75%; 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 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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$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 -0.64
  58.0399 1 CH4N3+ 58.04 -0.75
  59.9902 1 CH2NS+ 59.9902 -0.94
  60.9981 1 CH3NS+ 60.9981 0.3
  62.0058 1 CH4NS+ 62.0059 -0.91
  68.0495 1 C4H6N+ 68.0495 0.95
  69.0081 1 C2HN2O+ 69.0083 -4.04
  69.0697 1 C5H9+ 69.0699 -2.56
  74.0059 1 C2H4NS+ 74.0059 -0.36
  76.0217 1 C2H6NS+ 76.0215 2.54
  82.065 1 C5H8N+ 82.0651 -1.17
  84.0808 1 C5H10N+ 84.0808 -0.19
  87.0011 1 C2H3N2S+ 87.0011 -0.29
  89.0168 1 C2H5N2S+ 89.0168 0.27
  110.0603 1 C6H8NO+ 110.06 2.63
  114.9959 1 C3H3N2OS+ 114.9961 -1.04
  130.0307 1 C3H6N4S+ 130.0308 -0.45
  131.0386 1 C3H7N4S+ 131.0386 -0.1
  143.064 1 C6H11N2S+ 143.0637 1.71
  145.0542 1 C4H9N4S+ 145.0542 -0.51
  153.0776 1 C6H9N4O+ 153.0771 3.28
  156.0588 1 C6H10N3S+ 156.059 -1.44
  157.0423 1 C6H9N2OS+ 157.043 -4.78
  171.0587 1 C7H11N2OS+ 171.0587 0.06
  172.0773 1 C6H12N4S+ 172.0777 -2.49
  184.0537 1 C7H10N3OS+ 184.0539 -1.19
  186.0821 1 C8H14N2OS+ 186.0821 -0.03
  187.1011 1 C7H15N4S+ 187.1012 -0.72
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0698 122927.3 141
  58.0399 295086.8 339
  59.9902 192989.7 222
  60.9981 23325.2 26
  62.0058 149702.5 172
  68.0495 26130.2 30
  69.0081 13106.8 15
  69.0697 44900.8 51
  74.0059 526903.1 606
  76.0217 53338.7 61
  82.065 78223.9 90
  84.0808 343827.9 395
  87.0011 40260.7 46
  89.0168 96830.6 111
  110.0603 18569.5 21
  114.9959 42788.2 49
  130.0307 27175.5 31
  131.0386 426456 491
  143.064 18475.6 21
  145.0542 81975.8 94
  153.0776 20546.6 23
  156.0588 104169.1 119
  157.0423 30745.3 35
  171.0587 208432.9 240
  172.0773 41234.6 47
  184.0537 98150.2 113
  186.0821 18483.8 21
  187.1011 867510.9 999
