MassBank Record: EA026206



 Simazine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026206
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 262

CH$NAME: Simazine CH$NAME: 6-chloranyl-N2,N4-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H12ClN5 CH$EXACT_MASS: 201.0776 CH$SMILES: c1(nc(nc(n1)Cl)NCC)NCC 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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 202.0857 MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0v5a-7900000000-3e5ae9cb5c0f037f4a14 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9792 CHClN+ 1 61.9792 -0.05 68.0243 C2H2N3+ 1 68.0243 0.1 71.0604 C3H7N2+ 1 71.0604 0.36 79.0058 CH4ClN2+ 1 79.0058 0.22 90.0103 C3H5ClN+ 1 90.0105 -1.81 96.0556 C4H6N3+ 1 96.0556 0.27 104.001 C2H3ClN3+ 1 104.001 0.37 124.0869 C6H10N3+ 1 124.0869 0.05 132.0324 C4H7ClN3+ 1 132.0323 0.37 138.0774 C5H8N5+ 1 138.0774 -0.16 146.0229 C3H5ClN5+ 1 146.0228 0.48 166.1088 C7H12N5+ 1 166.1087 0.29 174.0542 C5H9ClN5+ 1 174.0541 0.52 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 61.9792 144847 69 68.0243 1564399.8 755 71.0604 776158.8 374 79.0058 110459.4 53 90.0103 59028.9 28 96.0556 1205010.9 581 104.001 2069463.4 999 124.0869 837360.5 404 132.0324 1263434.8 609 138.0774 93952.5 45 146.0229 85616.6 41 166.1088 200460.7 96 174.0542 264671.8 127 //