ACCESSION: EA013206
RECORD_TITLE: Prometon; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 11388585
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.78
  58.0287 1 C2H4NO+ 58.0287 -1.04
  68.0243 1 C2H2N3+ 68.0243 0.1
  69.0084 1 C2HN2O+ 69.0083 1.32
  75.0553 1 C2H7N2O+ 75.0553 0.28
  82.04 1 C3H4N3+ 82.04 0.44
  83.0241 1 C3H3N2O+ 83.024 1.58
  85.0509 1 C2H5N4+ 85.0509 0.79
  86.0349 1 C2H4N3O+ 86.0349 0.6
  99.0665 1 C3H7N4+ 99.0665 -0.13
  100.0506 1 C3H6N3O+ 100.0505 0.62
  110.0461 1 C3H4N5+ 110.0461 -0.1
  110.0716 1 C5H8N3+ 110.0713 2.78
  142.0725 1 C4H8N5O+ 142.0723 0.87
  184.1189 1 C7H14N5O+ 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
