ACCESSION: MSBNK-CASMI_2016-SM841303
RECORD_TITLE: Terbuthylazine; 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 8413
CH$NAME: Terbuthylazine
CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H16ClN5
CH$EXACT_MASS: 229.10942
CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1
CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS
5915-41-3
CH$LINK: CHEBI
30263
CH$LINK: KEGG
C18810
CH$LINK: PUBCHEM
CID:22206
CH$LINK: INCHIKEY
FZXISNSWEXTPMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20848
CH$LINK: COMPTOX
DTXSID4027608
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 11.127 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.1163
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
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$SPLASH: splash10-00e9-1940000000-e778670fb31fad632145
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 2.75
61.9792 CHClN+ 1 61.9792 -0.43
68.0244 C2H2N3+ 1 68.0243 0.68
71.0604 C3H7N2+ 1 71.0604 0.3
79.0058 CH4ClN2+ 1 79.0058 0.01
90.0105 C3H5ClN+ 1 90.0105 0.21
96.0556 C4H6N3+ 1 96.0556 -0.36
104.001 C2H3ClN3+ 1 104.001 -0.33
110.0461 C3H4N5+ 1 110.0461 -0.29
128.0565 C3H6N5O+ 1 128.0567 -1.31
132.0322 C4H7ClN3+ 1 132.0323 -0.46
138.0773 C5H8N5+ 1 138.0774 -0.58
146.0227 C3H5ClN5+ 1 146.0228 -0.48
174.0541 C5H9ClN5+ 1 174.0541 -0.12
230.1167 C9H17ClN5+ 1 230.1167 -0.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
57.07 4968346 11
61.9792 926225.3 2
68.0244 8260521 18
71.0604 5704668 12
79.0058 32686646 73
90.0105 993175.8 2
96.0556 35256820 79
104.001 13807425 31
110.0461 3104611.2 6
128.0565 467596.2 1
132.0322 32116888 72
138.0773 9158501 20
146.0227 24699758 55
174.0541 443093184 999
230.1167 259611920 585
//
