ACCESSION: MSBNK-Athens_Univ-AU207903
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.06
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-01q9-0900000000-03dddbee429b7ee5cef6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0659 C4H8N3O+ 1 114.0662 -2.22
  115.0687 C3[13]CH8N3O+ 1 115.0684 2.61
  124.0859 C6H10N3+ 1 124.0869 -8.11
  128.0558 C3H6N5O+ 1 128.0567 -6.69
  138.0756 C5H8N5+ 1 138.0774 -13.19
  139.0608 C5H7N4O+ 1 139.0614 -4.7
  140.0659 C3H6N7+ 1 140.0679 -14.65
  141.1128 C6H13N4+ 1 141.1135 -4.98
  142.0968 C6H12N3O+ 1 142.0975 -4.78
  156.0868 C5H10N5O+ 1 156.088 -7.44
  166.1066 C7H12N5+ 1 166.1087 -12.81
  167.0914 C7H11N4O+ 1 167.0927 -8.11
  182.102 C7H12N5O+ 1 182.1036 -9.19
  184.1186 C7H14N5O+ 1 184.1193 -3.78
  185.1215 C6[13]CH14N5O+ 1 185.1215 0.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  114.0659 15504 967
  115.0687 1280 80
  124.0859 1476 92
  128.0558 880 54
  138.0756 332 20
  139.0608 1428 89
  140.0659 436 27
  141.1128 660 41
  142.0968 708 44
  156.0868 6508 405
  166.1066 740 46
  167.0914 464 28
  182.102 412 25
  184.1186 16016 999
  185.1215 1860 116
//