MassBank Record: SM841901



 Simazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM841901
RECORD_TITLE: Simazine; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8419

CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H12ClN5 CH$EXACT_MASS: 201.07812 CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: CHEBI 27496 CH$LINK: KEGG C11172 CH$LINK: PUBCHEM CID:5216 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5027
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.275 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 202.0851 MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 MS$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: splash10-0002-0920000000-9681f56a65214ea2f02a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.15 61.9795 CHClN+ 1 61.9792 4.24 68.0244 C2H2N3+ 1 68.0243 0.9 79.0058 CH4ClN2+ 1 79.0058 0.1 86.0349 C2H4N3O+ 1 86.0349 0.54 96.0556 C4H6N3+ 1 96.0556 -0.28 104.001 C2H3ClN3+ 1 104.001 -0.11 110.0461 C3H4N5+ 1 110.0461 -0.08 124.087 C6H10N3+ 1 124.0869 0.62 128.0567 C3H6N5O+ 2 128.0567 0.48 132.0322 C4H7ClN3+ 1 132.0323 -0.81 146.0228 C3H5ClN5+ 1 146.0228 -0.27 202.0854 C7H13ClN5+ 1 202.0854 -0.2 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 57.0701 2029052.4 12 61.9795 315703.7 1 68.0244 2429762 14 79.0058 6187776 38 86.0349 493558.9 3 96.0556 264803.2 1 104.001 5663636.5 34 110.0461 4903338.5 30 124.087 538343.3 3 128.0567 815761.7 5 132.0322 456330.2 2 146.0228 162498560 999 202.0854 52628972 323 //