ACCESSION: MSBNK-Athens_Univ-AU207403
RECORD_TITLE: Propazine-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 212.15
MS$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$SPLASH: splash10-004i-0900000000-e1431e1e82d750bad5e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0964 C5H11N4+ 1 127.0978 -11.13
  128.0561 C3H6N5O+ 1 128.0567 -4.79
  129.0583 C2[13]CH6N5O+ 1 129.0606 -17.41
  170.1029 C6H12N5O+ 1 170.1036 -4.54
  212.1493 C9H18N5O+ 1 212.1506 -5.94
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  127.0964 1028 7
  128.0561 143684 999
  129.0583 6548 45
  170.1029 36156 251
  212.1493 12472 86
//