ACCESSION: EA066707
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; 90%; 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 667
CH$NAME: Simeton
CH$NAME: 2-N,4-N-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H15N5O1
CH$EXACT_MASS: 197.1271
CH$SMILES: c1(nc(nc(n1)OC)NCC)NCC
CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
CH$LINK: CAS 673-04-1
CH$LINK: CHEBI 30264
CH$LINK: PUBCHEM CID:12654
CH$LINK: INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11368813
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 198.1352
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1349
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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.96
  58.0287 1 C2H4NO+ 58.0287 -1.38
  68.0243 1 C2H2N3+ 68.0243 -0.05
  69.0083 1 C2HN2O+ 69.0083 -0.42
  71.0604 1 C3H7N2+ 71.0604 0.08
  75.0553 1 C2H7N2O+ 75.0553 -0.12
  82.0401 1 C3H4N3+ 82.04 1.42
  83.0241 1 C3H3N2O+ 83.024 0.85
  85.076 1 C4H9N2+ 85.076 -0.76
  86.0349 1 C2H4N3O+ 86.0349 0.02
  96.0556 1 C4H6N3+ 96.0556 -0.25
  97.0396 1 C4H5N2O+ 97.0396 0.11
  100.0506 1 C3H6N3O+ 100.0505 0.32
  114.0662 1 C4H8N3O+ 114.0662 -0.25
  124.0869 1 C6H10N3+ 124.0869 -0.43
  128.0818 1 C5H10N3O+ 128.0818 -0.14
  138.0771 1 C5H8N5+ 138.0774 -2.11
  142.0721 1 C4H8N5O+ 142.0723 -1.38
  170.1039 1 C6H12N5O+ 170.1036 1.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0447 385455 196
  58.0287 141218.9 72
  68.0243 1726041.5 880
  69.0083 589069.2 300
  71.0604 580065.8 296
  75.0553 60706.1 30
  82.0401 37524.3 19
  83.0241 62482.9 31
  85.076 155287.6 79
  86.0349 63817.6 32
  96.0556 734186.7 374
  97.0396 75606.5 38
  100.0506 1957446.5 999
  114.0662 144605.8 73
  124.0869 341625.7 174
  128.0818 463353.8 236
  138.0771 17159 8
  142.0721 53961.5 27
  170.1039 81516.5 41
