ACCESSION: MSBNK-Athens_Univ-AU313003
RECORD_TITLE: Metribuzin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3130

CH$NAME: Metribuzin
CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄N₄OS
CH$EXACT_MASS: 214.0888321
CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C
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$LINK: CHEBI 34846
CH$LINK: KEGG C14332
CH$LINK: PUBCHEM CID:30479
CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28287
CH$LINK: COMPTOX DTXSID6024204

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 215.0954
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0019-0910000000-df206c26e32b75dbd203
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0358 C5H8NS+ 2 114.0372 -12.5
  114.9954 C3H3N2OS+ 1 114.9961 -6.14
  116.0146 C2H4N4S+ 3 116.0151 -4.04
  122.0705 C6H8N3+ 2 122.0713 -6.66
  123.055 C6H7N2O+ 1 123.0553 -2.73
  123.0778 C6H9N3+ 2 123.0791 -10.33
  124.0867 C6H10N3+ 2 124.0869 -2.03
  125.0688 C6H9N2O+ 1 125.0709 -16.89
  125.0815 C5H9N4+ 2 125.0822 -5.1
  127.0851 C6H11N2O+ 1 127.0866 -12.02
  130.0292 C8H4NO+ 4 130.0287 3.58
  130.069 C6H12NS+ 1 130.0685 3.78
  131.0376 C3H7N4S+ 4 131.0386 -7.5
  132.0388 CH4N6O2+ 1 132.039 -1.89
  133.0343 C5H9O2S+ 1 133.0318 18.6
  136.0485 C6H6N3O+ 1 136.0505 -14.63
  137.0557 C6H7N3O+ 1 137.0584 -19.2
  138.0661 C6H8N3O+ 1 138.0662 -0.52
  139.0314 C6H7N2S+ 1 139.0324 -7.48
  139.0962 C6H11N4+ 2 139.0978 -11.62
  140.0388 C6H8N2S+ 1 140.0403 -10.58
  140.1043 C6H12N4+ 2 140.1056 -9.41
  143.0619 C6H11N2S+ 1 143.0637 -12.56
  145.0529 C4H9N4S+ 3 145.0542 -9.25
  146.0564 C7H6N4+ 1 146.0587 -16.04
  147.0486 C4H9N3OS+ 1 147.0461 17.09
  150.0641 C7H8N3O+ 1 150.0662 -14.17
  152.0799 C7H10N3O+ 1 152.0818 -12.61
  153.076 C6H9N4O+ 1 153.0771 -7.34
  154.0419 C6H8N3S+ 2 154.0433 -9.16
  155.0503 C6H9N3S+ 2 155.0512 -5.49
  155.0621 C7H11N2S+ 1 155.0637 -10.42
  156.0576 C6H10N3S+ 2 156.059 -9.02
  156.0732 C7H12N2S+ 1 156.0716 10.47
  157.0437 C6H9N2OS+ 1 157.043 4.16
  157.0561 C7H11NOS+ 2 157.0556 3.33
  159.0313 C7H3N4O+ 2 159.0301 7.31
  167.0908 C7H11N4O+ 1 167.0927 -11.54
  168.0208 C6H6N3OS+ 1 168.0226 -10.48
  171.0571 C7H11N2OS+ 1 171.0587 -9.32
  171.0824 C7H13N3S+ 1 171.0825 -0.2
  172.0614 C8H6N5+ 2 172.0618 -2.02
  172.0771 C6H12N4S+ 2 172.0777 -3.44
  173.0546 C7H5N6+ 1 173.057 -13.95
  173.0814 CH13N6O2S+ 2 173.0815 -0.96
  182.0354 C7H8N3OS+ 1 182.0383 -15.46
  183.0449 C7H9N3OS+ 1 183.0461 -6.62
  184.0525 C7H10N3OS+ 1 184.0539 -7.68
  185.0547 C8H5N6+ 2 185.057 -12.52
  186.0809 C8H14N2OS+ 1 186.0821 -6.72
  187.1 C7H15N4S+ 1 187.1012 -6.17
  188.1025 C5H12N6O2+ 1 188.1016 4.67
  189.096 C7H15N3OS+ 1 189.093 15.88
  200.0726 C7H12N4OS+ 1 200.0726 -0.4
  215.095 C8H15N4OS+ 1 215.0961 -5.16
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  114.0358 424 11
  114.9954 504 13
  116.0146 344 9
  122.0705 348 9
  123.055 636 17
  123.0778 384 10
  124.0867 492 13
  125.0688 792 21
  125.0815 1224 33
  127.0851 932 25
  130.0292 1248 33
  130.069 468 12
  131.0376 11028 297
  132.0388 716 19
  133.0343 632 17
  136.0485 688 18
  137.0557 312 8
  138.0661 564 15
  139.0314 608 16
  139.0962 864 23
  140.0388 1832 49
  140.1043 392 10
  143.0619 736 19
  145.0529 8944 241
  146.0564 856 23
  147.0486 456 12
  150.0641 764 20
  152.0799 316 8
  153.076 2960 79
  154.0419 676 18
  155.0503 1484 40
  155.0621 1856 50
  156.0576 3388 91
  156.0732 336 9
  157.0437 844 22
  157.0561 544 14
  159.0313 664 17
  167.0908 636 17
  168.0208 612 16
  171.0571 6960 187
  171.0824 668 18
  172.0614 884 23
  172.0771 2020 54
  173.0546 404 10
  173.0814 408 11
  182.0354 652 17
  183.0449 2336 63
  184.0525 10992 296
  185.0547 1348 36
  186.0809 1064 28
  187.1 37020 999
  188.1025 3152 85
  189.096 2196 59
  200.0726 1036 27
  215.095 13640 368
//