ACCESSION: MSBNK-Athens_Univ-AU207902
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.1 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$SPLASH: splash10-001i-0900000000-fa3feda88fdb5f59771a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0658 C4H8N3O+ 1 114.0662 -3.09
  115.0687 C3[13]CH8N3O+ 1 115.0684 2.61
  124.0861 C6H10N3+ 1 124.0869 -6.95
  141.1125 C6H13N4+ 1 141.1135 -7.11
  166.1083 C7H12N5+ 1 166.1087 -2.36
  184.1186 C7H14N5O+ 1 184.1193 -3.49
  185.1215 C6[13]CH14N5O+ 1 185.1215 0.02
  186.1237 C5[13]C2H14N5O+ 1 186.1235 1.07
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  114.0658 59480 127
  115.0687 4196 9
  124.0861 3488 7
  141.1125 2984 6
  166.1083 3356 7
  184.1186 465068 999
  185.1215 29852 64
  186.1237 1776 4
//