ACCESSION: MSBNK-Athens_Univ-AU207402
RECORD_TITLE: Propazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2074

CH$NAME: Propazine-2-hydroxy
CH$NAME: 2-Hydroxypropazine
CH$NAME: 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.1433102
CH$SMILES: CC(C)NC1=NC(=O)N=C(NC(C)C)N1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)
CH$LINK: CAS 7374-53-0
CH$LINK: INCHIKEY RUOTUMSRCIMLJK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22289
CH$LINK: COMPTOX DTXSID40224061
CH$LINK: PUBCHEM CID:135461611

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 5.7 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$FOCUSED_ION: BASE_PEAK 212.1501
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
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$SPLASH: splash10-03k9-0590000000-c7813f9def37df7c9b6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0811 C5H10N3O+ 1 128.0818 -5.42
  129.0576 C9H7N+ 1 129.0573 2
  170.103 C6H12N5O+ 1 170.1036 -3.82
  171.1052 C5[13]CH12N5O+ 1 171.1057 -2.92
  212.1502 C9H18N5O+ 1 212.1506 -1.75
  213.1529 C8[13]CH18N5O+ 1 213.153 -0.47
  214.155 C7[13]C2H18N5O+ 1 214.1552 -0.93
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  128.0811 10608 36
  129.0576 4068 14
  170.103 153896 533
  171.1052 11824 41
  212.1502 288088 999
  213.1529 28268 98
  214.155 1372 5
//