ACCESSION: EA066713
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; 90%; R=30000; [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 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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.96
  58.0287 1 C2H4NO+ 58.0287 -1.21
  68.0243 1 C2H2N3+ 68.0243 0.1
  69.0083 1 C2HN2O+ 69.0083 0.01
  71.0604 1 C3H7N2+ 71.0604 -0.07
  75.0553 1 C2H7N2O+ 75.0553 -0.26
  82.04 1 C3H4N3+ 82.04 0.32
  83.024 1 C3H3N2O+ 83.024 -0.11
  85.076 1 C4H9N2+ 85.076 -0.06
  86.0349 1 C2H4N3O+ 86.0349 -0.44
  96.0556 1 C4H6N3+ 96.0556 0.17
  97.0396 1 C4H5N2O+ 97.0396 -0.3
  100.0506 1 C3H6N3O+ 100.0505 0.22
  113.0822 1 C4H9N4+ 113.0822 0.24
  114.0662 1 C4H8N3O+ 114.0662 -0.16
  124.0869 1 C6H10N3+ 124.0869 -0.27
  128.0818 1 C5H10N3O+ 128.0818 -0.22
  138.0774 1 C5H8N5+ 138.0774 0.21
  142.0723 1 C4H8N5O+ 142.0723 -0.47
  170.1036 1 C6H12N5O+ 170.1036 -0.16
  198.1347 1 C8H16N5O+ 198.1349 -1.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 242334.3 194
  58.0287 59312.1 47
  68.0243 1092247.7 877
  69.0083 346190.7 278
  71.0604 370334.5 297
  75.0553 32876.7 26
  82.04 19025.5 15
  83.024 47875.9 38
  85.076 72040.2 57
  86.0349 34096.5 27
  96.0556 476183.4 382
  97.0396 51706 41
  100.0506 1243824.1 999
  113.0822 8771.6 7
  114.0662 93508.1 75
  124.0869 181533.4 145
  128.0818 249413 200
  138.0774 7499.2 6
  142.0723 28688.9 23
  170.1036 45406.5 36
  198.1347 20002 16
