ACCESSION: MSBNK-Eawag-EA013206
RECORD_TITLE: Prometon; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 132

CH$NAME: Prometon
CH$NAME: 6-methoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅O
CH$EXACT_MASS: 225.1584
CH$SMILES: c1(nc(NC(C)C)nc(n1)OC)NC(C)C
CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 1610-18-0
CH$LINK: CHEBI 34934
CH$LINK: KEGG C14186
CH$LINK: PUBCHEM CID:4928
CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4759
CH$LINK: COMPTOX DTXSID6022341

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.1662
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1662
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-3900000000-e2403fc1468e961a5ceb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.78
  58.0287 C2H4NO+ 1 58.0287 -1.04
  68.0243 C2H2N3+ 1 68.0243 0.1
  69.0084 C2HN2O+ 1 69.0083 1.32
  75.0553 C2H7N2O+ 1 75.0553 0.28
  82.04 C3H4N3+ 1 82.04 0.44
  83.0241 C3H3N2O+ 1 83.024 1.58
  85.0509 C2H5N4+ 1 85.0509 0.79
  86.0349 C2H4N3O+ 1 86.0349 0.6
  99.0665 C3H7N4+ 1 99.0665 -0.13
  100.0506 C3H6N3O+ 1 100.0505 0.62
  110.0461 C3H4N5+ 1 110.0461 -0.1
  110.0716 C5H8N3+ 1 110.0713 2.78
  142.0725 C4H8N5O+ 1 142.0723 0.87
  184.1189 C7H14N5O+ 1 184.1193 -2.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0447 1002020.9 72
  58.0287 110855.3 8
  68.0243 1348868.4 97
  69.0084 156169.4 11
  75.0553 678078.4 49
  82.04 294364.6 21
  83.0241 155706.8 11
  85.0509 163212 11
  86.0349 3785792.9 274
  99.0665 623274.4 45
  100.0506 3852979.5 279
  110.0461 144815.9 10
  110.0716 48645 3
  142.0725 13779178.6 999
  184.1189 2565233.3 185
//