MassBank Record: EA026207



 Simazine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026207
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0gb9-9600000000-d021e9d90725aae2a432 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9791 CHClN+ 1 61.9792 -1.02 68.0243 C2H2N3+ 1 68.0243 -0.2 71.0604 C3H7N2+ 1 71.0604 -0.07 79.0058 CH4ClN2+ 1 79.0058 0.48 90.0106 C3H5ClN+ 1 90.0105 1.52 96.0556 C4H6N3+ 1 96.0556 -0.25 104.001 C2H3ClN3+ 1 104.001 -0.01 124.0868 C6H10N3+ 1 124.0869 -0.59 132.0323 C4H7ClN3+ 1 132.0323 -0.09 138.0779 C5H8N5+ 1 138.0774 3.25 146.0232 C3H5ClN5+ 1 146.0228 2.68 166.1087 C7H12N5+ 1 166.1087 -0.01 174.0543 C5H9ClN5+ 1 174.0541 1.1 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 61.9791 239785.6 126 68.0243 1886773.7 999 71.0604 710823.7 376 79.0058 102476.8 54 90.0106 26335.7 13 96.0556 765300.6 405 104.001 1881005.5 995 124.0868 208332.6 110 132.0323 396626.2 210 138.0779 38558.2 20 146.0232 39237 20 166.1087 30127.6 15 174.0543 56116.1 29 //