ACCESSION: EA066712
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.96
  58.0287 1 C2H4NO+ 58.0287 -0.86
  68.0243 1 C2H2N3+ 68.0243 -0.05
  69.0083 1 C2HN2O+ 69.0083 0.16
  71.0604 1 C3H7N2+ 71.0604 0.08
  75.0552 1 C2H7N2O+ 75.0553 -0.66
  82.04 1 C3H4N3+ 82.04 -0.17
  83.024 1 C3H3N2O+ 83.024 -0.23
  85.076 1 C4H9N2+ 85.076 -0.17
  86.0349 1 C2H4N3O+ 86.0349 -0.44
  96.0556 1 C4H6N3+ 96.0556 0.27
  97.0396 1 C4H5N2O+ 97.0396 0.01
  100.0506 1 C3H6N3O+ 100.0505 0.32
  103.0865 1 C4H11N2O+ 103.0866 -0.77
  110.0712 1 C5H8N3+ 110.0713 -1.03
  113.0822 1 C4H9N4+ 113.0822 0.15
  114.0662 1 C4H8N3O+ 114.0662 0.1
  124.0869 1 C6H10N3+ 124.0869 0.05
  128.0819 1 C5H10N3O+ 128.0818 0.17
  138.0777 1 C5H8N5+ 138.0774 1.87
  142.0723 1 C4H8N5O+ 142.0723 -0.11
  142.0976 1 C6H12N3O+ 142.0975 1
  153.0769 1 C6H9N4O+ 153.0771 -1.09
  166.1089 1 C7H12N5+ 166.1087 0.89
  170.1036 1 C6H12N5O+ 170.1036 -0.16
  196.1193 1 C8H14N5O+ 196.1193 0.22
  198.135 1 C8H16N5O+ 198.1349 0.22
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0447 211125 158
  58.0287 47058.6 35
  68.0243 811041.5 608
  69.0083 417709 313
  71.0604 434742.9 326
  75.0552 45522.3 34
  82.04 21958.2 16
  83.024 46321.5 34
  85.076 155185.6 116
  86.0349 41299.4 30
  96.0556 730663.7 548
  97.0396 106052.7 79
  100.0506 1331729.2 999
  103.0865 10873.9 8
  110.0712 12003 9
  113.0822 15084.7 11
  114.0662 276047.3 207
  124.0869 723695.3 542
  128.0819 913675.4 685
  138.0777 11073.3 8
  142.0723 67691 50
  142.0976 16260.6 12
  153.0769 7112.7 5
  166.1089 43200 32
  170.1036 243281.9 182
  196.1193 12241.6 9
  198.135 389703.1 292
