ACCESSION: EA066706
RECORD_TITLE: Simeton; 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 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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.43
  58.0287 1 C2H4NO+ 58.0287 0
  68.0243 1 C2H2N3+ 68.0243 0.39
  69.0084 1 C2HN2O+ 69.0083 0.45
  71.0604 1 C3H7N2+ 71.0604 0.64
  75.0554 1 C2H7N2O+ 75.0553 1.21
  82.0398 1 C3H4N3+ 82.04 -2.48
  83.024 1 C3H3N2O+ 83.024 0.61
  85.0761 1 C4H9N2+ 85.076 0.41
  86.0348 1 C2H4N3O+ 86.0349 -0.56
  96.0557 1 C4H6N3+ 96.0556 0.48
  97.0397 1 C4H5N2O+ 97.0396 0.52
  100.0506 1 C3H6N3O+ 100.0505 0.92
  110.071 1 C5H8N3+ 110.0713 -2.49
  113.0819 1 C4H9N4+ 113.0822 -2.15
  114.0663 1 C4H8N3O+ 114.0662 0.72
  124.087 1 C6H10N3+ 124.0869 0.45
  128.0819 1 C5H10N3O+ 128.0818 0.79
  138.0779 1 C5H8N5+ 138.0774 3.25
  142.0723 1 C4H8N5O+ 142.0723 -0.04
  153.0778 1 C6H9N4O+ 153.0771 4.46
  166.1088 1 C7H12N5+ 166.1087 0.35
  170.1037 1 C6H12N5O+ 170.1036 0.67
  198.1348 1 C8H16N5O+ 198.1349 -0.69
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.0447 329659.2 162
  58.0287 62643.3 30
  68.0243 1279152.2 631
  69.0084 614478.1 303
  71.0604 653306.5 322
  75.0554 39161.1 19
  82.0398 50084.1 24
  83.024 75459.1 37
  85.0761 251046.6 123
  86.0348 67455.9 33
  96.0557 1088643.5 537
  97.0397 167185.4 82
  100.0506 2023177.6 999
  110.071 32266.8 15
  113.0819 19787.8 9
  114.0663 448428.2 221
  124.087 1041843 514
  128.0819 1392041.1 687
  138.0779 26781.8 13
  142.0723 100773.4 49
  153.0778 17309.9 8
  166.1088 86507.3 42
  170.1037 355210.7 175
  198.1348 540143.1 266
