ACCESSION: MSBNK-CASMI_2016-SM841101
RECORD_TITLE: Desisopropylatrazine; 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 8411
CH$NAME: Desisopropylatrazine
CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H8ClN5
CH$EXACT_MASS: 173.04682
CH$SMILES: CCNc1nc(N)nc(Cl)n1
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS
1007-28-9
CH$LINK: CHEBI
27399
CH$LINK: KEGG
C06556
CH$LINK: PUBCHEM
CID:13878
CH$LINK: INCHIKEY
IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13278
CH$LINK: COMPTOX
DTXSID0037495
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 3.748 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 174.054
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
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$SPLASH: splash10-00di-2900000000-49e08642ff7ff0396bbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9793 CHClN+ 1 61.9792 1.29
68.0244 C2H2N3+ 1 68.0243 1.24
71.0604 C3H7N2+ 1 71.0604 0.84
79.0058 CH4ClN2+ 1 79.0058 0.49
90.0105 C3H5ClN+ 1 90.0105 0.29
96.0556 C4H6N3+ 1 96.0556 0.12
104.001 C2H3ClN3+ 1 104.001 0.11
110.0461 C3H4N5+ 1 110.0461 -0.01
128.0566 C3H6N5O+ 2 128.0567 -0.35
132.0323 C4H7ClN3+ 1 132.0323 0
138.0774 C5H8N5+ 1 138.0774 -0.14
146.0228 C3H5ClN5+ 1 146.0228 0.04
160.0131 C2H3ClN7+ 2 160.0133 -1.08
174.0542 C5H9ClN5+ 1 174.0541 0.32
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
61.9793 201923 2
68.0244 2972610.8 40
71.0604 1737974 23
79.0058 7503474 103
90.0105 344123.9 4
96.0556 8103869.5 111
104.001 4307169 59
110.0461 705218.6 9
128.0566 74679.5 1
132.0323 7830487.5 107
138.0774 1706128 23
146.0228 4295885 58
160.0131 137388 1
174.0542 72753096 999
//
