ACCESSION: MSBNK-Eawag-EQ009105
RECORD_TITLE: Metribuzin-desamino; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0ap0-6900000000-f8e6ea8363bb3ecc3754
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  53.9974 C2NO+ 1 53.9974 -0.56
  55.0542 C4H7+ 1 55.0542 -0.3
  57.0699 C4H9+ 1 57.0699 -0.12
  58.0651 C3H8N+ 1 58.0651 -0.1
  61.0106 C2H5S+ 1 61.0106 -0.62
  62.0059 CH4NS+ 1 62.0059 -0.11
  67.0542 C5H7+ 1 67.0542 -0.25
  67.9892 C3O2+ 1 67.9893 -1.48
  68.0243 C2H2N3+ 1 68.0243 -0.79
  68.0494 C4H6N+ 1 68.0495 -1.11
  69.0083 C2HN2O+ 1 69.0083 -0.42
  69.0699 C5H9+ 1 69.0699 -0.39
  70.04 C2H4N3+ 1 70.04 -0.19
  70.0652 C4H8N+ 1 70.0651 0.49
  71.024 C2H3N2O+ 1 71.024 -0.13
  74.0059 C2H4NS+ 1 74.0059 -0.49
  74.9898 C2H3OS+ 1 74.9899 -0.96
  82.0651 C5H8N+ 1 82.0651 -0.68
  83.0603 C4H7N2+ 1 83.0604 -0.3
  84.0808 C5H10N+ 1 84.0808 -0.07
  89.0168 C2H5N2S+ 1 89.0168 -0.29
  97.0649 C6H9O+ 1 97.0648 1.22
  101.0042 C2H3N3S+ 1 101.0042 0.2
  109.076 C6H9N2+ 1 109.076 -0.41
  110.0712 C5H8N3+ 1 110.0713 -0.31
  114.996 C3H3N2OS+ 1 114.9961 -0.26
  115.0199 C3H5N3S+ 1 115.0199 0.7
  116.0277 C3H6N3S+ 1 116.0277 -0.04
  124.087 C6H10N3+ 1 124.0869 0.94
  126.1025 C6H12N3+ 1 126.1026 -0.19
  129.0356 C4H7N3S+ 1 129.0355 0.39
  130.0434 C4H8N3S+ 1 130.0433 0.19
  138.0663 C6H8N3O+ 1 138.0662 0.52
  141.0354 C5H7N3S+ 1 141.0355 -0.92
  142.0434 C5H8N3S+ 1 142.0433 0.39
  144.0227 C4H6N3OS+ 1 144.0226 0.7
  155.0639 C7H11N2S+ 1 155.0637 1.06
  156.059 C6H10N3S+ 1 156.059 0.03
  157.0669 C6H11N3S+ 1 157.0668 0.26
  170.0384 C6H8N3OS+ 1 170.0383 0.53
  172.0903 C7H14N3S+ 1 172.0903 -0.09
  185.0616 C7H11N3OS+ 1 185.0617 -0.73
  200.0852 C8H14N3OS+ 1 200.0852 0.15
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0022 1155096.1 5
  53.9974 341151.8 1
  55.0542 271559 1
  57.0699 161791520 798
  58.0651 348114.1 1
  61.0106 1298899.2 6
  62.0059 16490492 81
  67.0542 741694.9 3
  67.9892 790055.1 3
  68.0243 2149228.5 10
  68.0494 1981085.6 9
  69.0083 788522.3 3
  69.0699 2800725.2 13
  70.04 2310256.5 11
  70.0652 793553.1 3
  71.024 347443.3 1
  74.0059 34511016 170
  74.9898 657908 3
  82.0651 402399.3 1
  83.0603 990906.7 4
  84.0808 13482710 66
  89.0168 202330912 999
  97.0649 1299562.6 6
  101.0042 12503439 61
  109.076 294778.4 1
  110.0712 893930.5 4
  114.996 984177.2 4
  115.0199 2138919 10
  116.0277 196580736 970
  124.087 1255958 6
  126.1025 2000660.9 9
  129.0356 826200.6 4
  130.0434 3967650.2 19
  138.0663 344592.8 1
  141.0354 778450.6 3
  142.0434 65477748 323
  144.0227 807854.2 3
  155.0639 228096.7 1
  156.059 62943504 310
  157.0669 119717208 591
  170.0384 3290664.8 16
  172.0903 110388760 545
  185.0616 1388167.4 6
  200.0852 9047405 44
//