ACCESSION: MSBNK-Athens_Univ-AU207901
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2079

CH$NAME: Simazine-2-hydroxy
CH$NAME: 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: 183.1120100
CH$SMILES: CCNC1=NC(=O)N=C(NCC)N1
CH$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: CHEBI 83476
CH$LINK: INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16505
CH$LINK: COMPTOX DTXSID6062547
CH$LINK: PUBCHEM CID:135408659

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 184.1186
MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-001i-0900000000-b89c2fc89d22e8b66442
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0655 C4H8N3O+ 1 114.0662 -5.85
  156.0864 C5H10N5O+ 1 156.088 -9.9
  184.1189 C7H14N5O+ 1 184.1193 -2.32
  185.1215 C6[13]CH14N5O+ 1 185.1215 0.02
  186.1237 C5[13]C2H14N5O+ 1 186.1235 1.07
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  114.0655 7956 6
  156.0864 1700 1
  184.1189 1188100 999
  185.1215 81532 69
  186.1237 4620 4
//