ACCESSION: MSBNK-Eawag-EA013205
RECORD_TITLE: Prometon; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000x-1910000000-205d7f25da4fbca89afa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -1.31
  58.0287 C2H4NO+ 1 58.0287 -0.35
  68.0243 C2H2N3+ 1 68.0243 -0.2
  69.0085 C2HN2O+ 1 69.0083 2.33
  75.0553 C2H7N2O+ 1 75.0553 0.54
  82.0399 C3H4N3+ 1 82.04 -1.02
  86.0349 C2H4N3O+ 1 86.0349 0.02
  99.0663 C3H7N4+ 1 99.0665 -1.74
  100.0506 C3H6N3O+ 1 100.0505 0.32
  110.0715 C5H8N3+ 1 110.0713 1.87
  142.0724 C4H8N5O+ 1 142.0723 0.38
  152.093 C6H10N5+ 1 152.0931 -0.21
  152.118 C8H14N3+ 1 152.1182 -1.27
  184.1193 C7H14N5O+ 1 184.1193 0.29
  226.166 C10H20N5O+ 1 226.1662 -1.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0446 418188.2 25
  58.0287 82427.6 5
  68.0243 1115482.8 68
  69.0085 50904.4 3
  75.0553 381133.6 23
  82.0399 77579.2 4
  86.0349 1760923.3 107
  99.0663 233961.8 14
  100.0506 2006746.5 122
  110.0715 149719.6 9
  142.0724 16356090.7 999
  152.093 50816 3
  152.118 44496.3 2
  184.1193 11554964.5 705
  226.166 3490243.1 213
//