ACCESSION: MSBNK-Eawag-EA013211
RECORD_TITLE: Prometon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-000x-1910000000-3a54eabcf94a28723334
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -1.13
  58.0286 C2H4NO+ 1 58.0287 -2.24
  68.0243 C2H2N3+ 1 68.0243 -0.49
  69.0083 C2HN2O+ 1 69.0083 -1
  75.0553 C2H7N2O+ 1 75.0553 -0.26
  82.04 C3H4N3+ 1 82.04 -0.04
  83.0237 C3H3N2O+ 1 83.024 -3.24
  86.0349 C2H4N3O+ 1 86.0349 -0.09
  99.0665 C3H7N4+ 1 99.0665 -0.33
  100.0505 C3H6N3O+ 1 100.0505 -0.08
  110.0462 C3H4N5+ 1 110.0461 0.99
  110.0712 C5H8N3+ 1 110.0713 -0.76
  142.0723 C4H8N5O+ 1 142.0723 0.03
  152.0935 C6H10N5+ 1 152.0931 3.01
  152.1182 C8H14N3+ 1 152.1182 -0.42
  184.1193 C7H14N5O+ 1 184.1193 0.24
  226.1663 C10H20N5O+ 1 226.1662 0.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0447 314945.7 23
  58.0286 32171.6 2
  68.0243 834235.9 62
  69.0083 45704.1 3
  75.0553 368288.5 27
  82.04 59931.1 4
  83.0237 22926.7 1
  86.0349 1403657.5 105
  99.0665 172584.1 12
  100.0505 1779333.5 133
  110.0462 55924.7 4
  110.0712 115004.7 8
  142.0723 13272086.6 999
  152.0935 29201.9 2
  152.1182 67909.9 5
  184.1193 9682364.8 728
  226.1663 3277024.1 246
//