ACCESSION: MSBNK-Eawag-EQ014205
RECORD_TITLE: Propazine-2-hydroxy; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-002r-9600000000-132508ac4a6acb62ed24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.36
  60.0557 CH6N3+ 1 60.0556 0.61
  68.0243 C2H2N3+ 1 68.0243 0.1
  69.0083 C2HN2O+ 1 69.0083 0.16
  85.0509 C2H5N4+ 1 85.0509 0.56
  86.0349 C2H4N3O+ 1 86.0349 -0.09
  110.0462 C3H4N5+ 1 110.0461 0.35
  111.0301 C3H3N4O+ 1 111.0301 0.03
  111.0554 C5H7N2O+ 1 111.0553 0.82
  127.0979 C5H11N4+ 1 127.0978 1
  128.0567 C3H6N5O+ 1 128.0567 0.11
  170.1037 C6H12N5O+ 1 170.1036 0.31
  212.1507 C9H18N5O+ 1 212.1506 0.49
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0022 929584.9 1
  60.0557 2730749.8 4
  68.0243 8204813 14
  69.0083 39409136 71
  85.0509 39240816 71
  86.0349 551711360 999
  110.0462 5169098.5 9
  111.0301 2753719.5 4
  111.0554 2041863.4 3
  127.0979 906939.9 1
  128.0567 443077536 802
  170.1037 34963388 63
  212.1507 3003537 5
//