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Copy pathMSBNK-CASMI_2016-SM838801.txt
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MSBNK-CASMI_2016-SM838801.txt
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ACCESSION: MSBNK-CASMI_2016-SM838801
RECORD_TITLE: Metribuzin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8388
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$EXACT_MASS: 214.08883
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.538 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 215.0959
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
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 2.3.1
PK$SPLASH: splash10-014i-1290000000-6a205a28be816ab3dc14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 2.81
58.0401 CH4N3+ 1 58.04 2.6
59.9904 CH2NS+ 1 59.9902 1.93
60.9982 CH3NS+ 1 60.9981 2.8
62.006 CH4NS+ 1 62.0059 1.38
69.0084 C2HN2O+ 1 69.0083 0.93
69.0699 C5H9+ 1 69.0699 0.73
74.0059 C2H4NS+ 1 74.0059 0.18
76.0216 C2H6NS+ 1 76.0215 0.07
79.0542 C6H7+ 1 79.0542 -0.63
82.0651 C5H8N+ 1 82.0651 -0.13
83.0239 C3H3N2O+ 1 83.024 -1.62
84.0807 C5H10N+ 1 84.0808 -0.33
86.9898 C3H3OS+ 1 86.9899 -0.76
87.0011 C2H3N2S+ 1 87.0011 -0.35
88.009 C2H4N2S+ 1 88.009 0.31
89.0168 C2H5N2S+ 1 89.0168 -0.23
89.042 C4H9S+ 1 89.0419 0.05
97.0647 C6H9O+ 1 97.0648 -0.45
99.0916 C5H11N2+ 1 99.0917 -1.09
104.0276 C2H6N3S+ 1 104.0277 -0.6
110.06 C6H8NO+ 1 110.06 -0.31
112.0757 C6H10NO+ 1 112.0757 -0.22
114.996 C3H3N2OS+ 1 114.9961 -0.4
130.0687 C6H12NS+ 1 130.0685 1.35
131.0274 C4H7N2OS+ 1 131.0274 0.48
131.0385 C3H7N4S+ 1 131.0386 -0.47
139.0864 C7H11N2O+ 1 139.0866 -1.15
140.1055 C6H12N4+ 1 140.1056 -1.11
143.0636 C6H11N2S+ 1 143.0637 -0.97
145.0541 C4H9N4S+ 1 145.0542 -0.81
155.051 C6H9N3S+ 1 155.0512 -1.04
155.0637 C7H11N2S+ 1 155.0637 -0.17
156.059 C6H10N3S+ 1 156.059 -0.13
157.0429 C6H9N2OS+ 1 157.043 -0.75
167.0925 C7H11N4O+ 1 167.0927 -1.46
171.0586 C7H11N2OS+ 1 171.0587 -0.58
172.0664 C7H12N2OS+ 1 172.0665 -0.73
172.0774 C6H12N4S+ 1 172.0777 -1.81
183.0461 C7H9N3OS+ 1 183.0461 -0.13
184.0538 C7H10N3OS+ 1 184.0539 -0.36
186.0821 C8H14N2OS+ 1 186.0821 -0.09
187.1011 C7H15N4S+ 1 187.1012 -0.33
200.0726 C7H12N4OS+ 1 200.0726 0.06
215.0961 C8H15N4OS+ 1 215.0961 -0.04
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
57.07 6061107.5 18
58.0401 8362405.5 25
59.9904 1680250.5 5
60.9982 385394.4 1
62.006 2703025.2 8
69.0084 1193434.9 3
69.0699 1234581 3
74.0059 5323191.5 16
76.0216 1846179.4 5
79.0542 431982 1
82.0651 2175332.2 6
83.0239 782008.1 2
84.0807 9932880 30
86.9898 577753.4 1
87.0011 2582661 7
88.009 604351.6 1
89.0168 6781177 20
89.042 1050025.4 3
97.0647 3024131.5 9
99.0916 948289.3 2
104.0276 2037040.6 6
110.06 729466.8 2
112.0757 490369.3 1
114.996 6081529 18
130.0687 977531.1 2
131.0274 3146171.5 9
131.0385 7238869.5 21
139.0864 628710.9 1
140.1055 532406.1 1
143.0636 435511.9 1
145.0541 2553698.8 7
155.051 386665.1 1
155.0637 441196.9 1
156.059 567459.2 1
157.0429 805493.2 2
167.0925 800382.6 2
171.0586 5607594.5 17
172.0664 471625.9 1
172.0774 1061250.6 3
183.0461 551193.7 1
184.0538 1007145.8 3
186.0821 6870961.5 20
187.1011 62636860 190
200.0726 541655.8 1
215.0961 329261056 999
//