ACCESSION: MSBNK-Eawag-EA030901
RECORD_TITLE: Atrazine-desethyl; LC-ESI-ITFT; MS2; CE: 35%; 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 309

CH$NAME: Atrazine-desethyl
CH$NAME: Deethylatrazine
CH$NAME: (4-amino-6-chloro-s-triazin-2-yl)-isopropyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀ClN₅
CH$EXACT_MASS: 187.0625
CH$SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
CH$LINK: CAS 6190-65-4
CH$LINK: CHEBI 28212
CH$LINK: KEGG C06559
CH$LINK: PUBCHEM CID:22563
CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21157
CH$LINK: COMPTOX DTXSID5037494

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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 5.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.07
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697
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$SPLASH: splash10-0002-0900000000-dd3f9784a7c2f80c135d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.82
  79.0058 CH4ClN2+ 1 79.0058 0.6
  104.001 C2H3ClN3+ 1 104.001 0.37
  110.046 C3H4N5+ 1 110.0461 -0.92
  146.0228 C3H5ClN5+ 1 146.0228 0.21
  152.0928 C6H10N5+ 1 152.0931 -1.98
  172.0377 C5H7ClN5+ 1 172.0384 -4.65
  188.07 C6H11ClN5+ 1 188.0697 1.33
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  68.0242 167813.6 5
  79.0058 315772.3 9
  104.001 456198.6 13
  110.046 381502.6 11
  146.0228 32589181.7 999
  152.0928 66810.9 2
  172.0377 38978.6 1
  188.07 2238029.8 68
//