ACCESSION: MSBNK-Eawag-EA066805
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 60%; 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 668

CH$NAME: Simazine-2-hydroxy
CH$NAME: 2-Hydroxysimazine
CH$NAME: 2,6-bis(ethylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₃N₅O
CH$EXACT_MASS: 183.1120
CH$SMILES: Oc1nc(NCC)nc(NCC)n1
CH$IUPAC: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
CH$LINK: CAS 2599-11-3
CH$LINK: INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16505
CH$LINK: COMPTOX DTXSID6062547
CH$LINK: PUBCHEM CID:135408659

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 3.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 184.1194
MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193
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$SPLASH: splash10-03di-1900000000-b36824aadb479599a9a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0244 C2H2N3+ 1 68.0243 0.83
  69.0084 C2HN2O+ 1 69.0083 0.59
  71.0604 C3H7N2+ 1 71.0604 0.64
  86.035 C2H4N3O+ 1 86.0349 0.83
  96.0557 C4H6N3+ 1 96.0556 0.69
  97.0397 C4H5N2O+ 1 97.0396 0.52
  113.0821 C4H9N4+ 1 113.0822 -0.91
  114.0662 C4H8N3O+ 1 114.0662 0.28
  124.0871 C6H10N3+ 1 124.0869 1.26
  139.0615 C5H7N4O+ 1 139.0614 0.45
  141.1133 C6H13N4+ 1 141.1135 -1.51
  142.0976 C6H12N3O+ 1 142.0975 1.14
  156.0881 C5H10N5O+ 1 156.088 0.41
  166.1087 C7H12N5+ 1 166.1087 -0.25
  167.0924 C7H11N4O+ 1 167.0927 -2.2
  184.1193 C7H14N5O+ 1 184.1193 0.34
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.0244 236959.1 3
  69.0084 9696113.8 151
  71.0604 2554913.6 39
  86.035 1068013.2 16
  96.0557 587624.6 9
  97.0397 6330920.7 98
  113.0821 686785.1 10
  114.0662 64096259.9 999
  124.0871 804375.5 12
  139.0615 221357.5 3
  141.1133 404658 6
  142.0976 256236.8 3
  156.0881 2416332 37
  166.1087 340242.7 5
  167.0924 183069.9 2
  184.1193 31849840.8 496
//