ACCESSION: MSBNK-Eawag-EA066807
RECORD_TITLE: Simazine-2-hydroxy; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-02t9-9500000000-e8ef755e16718ea8ab81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.2
  69.0083 C2HN2O+ 1 69.0083 0.16
  71.0604 C3H7N2+ 1 71.0604 0.08
  86.0349 C2H4N3O+ 1 86.0349 0.02
  96.0557 C4H6N3+ 1 96.0556 0.9
  97.0396 C4H5N2O+ 1 97.0396 -0.09
  113.0821 C4H9N4+ 1 113.0822 -0.29
  114.0661 C4H8N3O+ 1 114.0662 -0.77
  124.0869 C6H10N3+ 1 124.0869 -0.03
  128.0569 C3H6N5O+ 1 128.0567 1.75
  139.0614 C5H7N4O+ 1 139.0614 -0.41
  156.0882 C5H10N5O+ 1 156.088 1.05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.0243 1017823.3 37
  69.0083 27436314.9 999
  71.0604 2430872.6 88
  86.0349 3239822.7 117
  96.0557 686244.7 24
  97.0396 4927535.7 179
  113.0821 540920.6 19
  114.0661 21328907.3 776
  124.0869 230017.9 8
  128.0569 121462.4 4
  139.0614 157471.8 5
  156.0882 390162.8 14
//