MassBank Record: EA026211



 Simazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026211
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0ul0-3930000000-203935a56509ea108256 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9791 CHClN+ 1 61.9792 -1.02 68.0243 C2H2N3+ 1 68.0243 0.24 71.0604 C3H7N2+ 1 71.0604 0.36 79.0058 CH4ClN2+ 1 79.0058 0.22 90.0105 C3H5ClN+ 1 90.0105 0.19 96.0557 C4H6N3+ 1 96.0556 0.48 104.0011 C2H3ClN3+ 1 104.001 0.47 107.0373 C3H8ClN2+ 1 107.0371 2.69 110.0463 C3H4N5+ 1 110.0461 1.44 124.087 C6H10N3+ 1 124.0869 0.29 132.0324 C4H7ClN3+ 1 132.0323 0.37 138.0774 C5H8N5+ 1 138.0774 -0.08 146.0229 C3H5ClN5+ 1 146.0228 0.35 166.1087 C7H12N5+ 1 166.1087 0.11 174.0541 C5H9ClN5+ 1 174.0541 0.23 200.07 C7H11ClN5+ 1 200.0697 1 202.0855 C7H13ClN5+ 1 202.0854 0.35 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 61.9791 49604 29 68.0243 568711.5 340 71.0604 351067.9 210 79.0058 59809.8 35 90.0105 37785.6 22 96.0557 797618.8 477 104.0011 989377.1 592 107.0373 10702.8 6 110.0463 6891.3 4 124.087 1266656.9 758 132.0324 1637951.4 981 138.0774 55559.3 33 146.0229 54130.8 32 166.1087 345370 206 174.0541 477216.7 285 200.07 16269.2 9 202.0855 1667821.9 999 //