ACCESSION: MSBNK-Athens_Univ-AU207906
RECORD_TITLE: Simazine-2-Hydroxy; LC-ESI-QTOF; MS2; CE: Ramp 17.4-26.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2079

CH$NAME: Simazine-2-Hydroxy
CH$NAME: CID 17448
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$SMILES: CCNC1=NC(NCC)=NC(O)=N1
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.4-26.1 eV
AC$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 4.005 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$FOCUSED_ION: BASE_PEAK 184.1188
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-de15b60b11b29577e562
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0077 C2HN2O+ 1 69.0083 -9.19
  71.061 C3H7N2+ 1 71.0604 8.94
  97.0393 C4H5N2O+ 2 97.0396 -3
  114.0662 C4H8N3O+ 1 114.0662 0.19
  124.0858 C6H10N3+ 1 124.0869 -8.79
  139.0624 C5H7N4O+ 1 139.0614 6.81
  141.1106 C6H13N4+ 1 141.1135 -20.02
  156.0866 C5H10N5O+ 1 156.088 -8.96
  167.0912 C7H11N4O+ 1 167.0927 -9.22
  184.1183 C7H14N5O+ 1 184.1193 -5.18
  185.1212 C6[13]CH14N5O+ 1 185.1232 -10.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  69.0077 1676 34
  71.061 724 14
  97.0393 516 10
  114.0662 8804 180
  124.0858 324 6
  139.0624 304 6
  141.1106 360 7
  156.0866 1460 30
  167.0912 428 8
  184.1183 48612 999
  185.1212 2748 56
//