ACCESSION: MSBNK-Eawag-EQ014203
RECORD_TITLE: Propazine-2-hydroxy; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 142

CH$NAME: Propazine-2-hydroxy
CH$NAME: 1,3,5-Triazin-2(1H)-one, 4,6-bis((1-methylethyl)amino)-
CH$NAME: 2,6-bis(isopropylamino)-1H-s-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.14331
CH$SMILES: n(c(nc1NC(C)C)O)c(n1)NC(C)C
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 212.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-03mi-0940000000-6c0c8437f0f3515046ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.44
  69.0083 C2HN2O+ 1 69.0083 -0.42
  85.0509 C2H5N4+ 1 85.0509 0.56
  85.0761 C4H9N2+ 1 85.076 0.65
  86.0349 C2H4N3O+ 1 86.0349 0.02
  111.0554 C5H7N2O+ 1 111.0553 1
  127.0979 C5H11N4+ 1 127.0978 0.29
  128.0567 C3H6N5O+ 1 128.0567 0.26
  128.0818 C5H10N3O+ 1 128.0818 -0.07
  170.1037 C6H12N5O+ 1 170.1036 0.2
  212.1507 C9H18N5O+ 1 212.1506 0.44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0651 809219.5 1
  69.0083 3239571.2 6
  85.0509 3425346.2 6
  85.0761 3035971.8 6
  86.0349 68191144 135
  111.0554 2764372.8 5
  127.0979 2338509.5 4
  128.0567 430161984 852
  128.0818 56676248 112
  170.1037 474794592 940
  212.1507 504323200 999
//