ACCESSION: MSBNK-Eawag-EA013213
RECORD_TITLE: Prometon; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0f76-8900000000-a17d9adafb01269bbc84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.61
  58.0287 C2H4NO+ 1 58.0287 -0.69
  68.0243 C2H2N3+ 1 68.0243 -0.05
  69.0083 C2HN2O+ 1 69.0083 -0.28
  74.0712 C2H8N3+ 1 74.0713 -0.45
  75.0553 C2H7N2O+ 1 75.0553 -0.26
  82.04 C3H4N3+ 1 82.04 -0.04
  83.024 C3H3N2O+ 1 83.024 0.01
  85.0509 C2H5N4+ 1 85.0509 0.09
  86.0349 C2H4N3O+ 1 86.0349 0.37
  99.0665 C3H7N4+ 1 99.0665 -0.23
  100.0506 C3H6N3O+ 1 100.0505 0.12
  110.0461 C3H4N5+ 1 110.0461 -0.56
  125.0459 C4H5N4O+ 1 125.0458 0.74
  142.0724 C4H8N5O+ 1 142.0723 0.1
  184.1193 C7H14N5O+ 1 184.1193 0.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0447 1289530 288
  58.0287 179967 40
  68.0243 1185837.7 265
  69.0083 208955.9 46
  74.0712 29192.6 6
  75.0553 556068.5 124
  82.04 269680.5 60
  83.024 185010.5 41
  85.0509 130877.2 29
  86.0349 3069906.5 686
  99.0665 382905.5 85
  100.0506 3034807.1 679
  110.0461 113219.5 25
  125.0459 15020.5 3
  142.0724 4464724.6 999
  184.1193 231731.2 51
//