ACCESSION: EA034607
RECORD_TITLE: Terbumeton; 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 346
CH$NAME: Terbumeton
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CH$NAME: 1,3,5-Triazine-2,4-diamine, N-(1,1-dimethylethyl)-N'-ethyl-6-methoxy-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H19N5O
CH$EXACT_MASS: 225.1584
CH$SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 33693-04-8
CH$LINK: PUBCHEM CID:36584
CH$LINK: INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33617
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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.43
  57.0698 1 C4H9+ 57.0699 -1.87
  58.0288 1 C2H4NO+ 58.0287 0.86
  68.0243 1 C2H2N3+ 68.0243 0.39
  69.0084 1 C2HN2O+ 69.0083 0.45
  71.0605 1 C3H7N2+ 71.0604 1.06
  75.0553 1 C2H7N2O+ 75.0553 0.68
  82.04 1 C3H4N3+ 82.04 0.69
  83.0241 1 C3H3N2O+ 83.024 0.97
  85.0509 1 C2H5N4+ 85.0509 0.79
  85.0761 1 C4H9N2+ 85.076 0.53
  86.0349 1 C2H4N3O+ 86.0349 0.49
  96.0556 1 C4H6N3+ 96.0556 0.27
  97.0397 1 C4H5N2O+ 97.0396 0.63
  99.0665 1 C3H7N4+ 99.0665 0.07
  100.0506 1 C3H6N3O+ 100.0505 0.92
  110.046 1 C3H4N5+ 110.0461 -1.56
  114.0663 1 C4H8N3O+ 114.0662 0.89
  125.046 1 C4H5N4O+ 125.0458 1.7
  128.0819 1 C5H10N3O+ 128.0818 0.72
  138.0775 1 C5H8N5+ 138.0774 0.42
  142.0724 1 C4H8N5O+ 142.0723 0.45
  153.0765 1 C6H9N4O+ 153.0771 -3.71
  168.0881 1 C6H10N5O+ 168.088 0.5
  170.1037 1 C6H12N5O+ 170.1036 0.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0447 992872.2 366
  57.0698 59654.1 21
  58.0288 191623.4 70
  68.0243 1433932.1 528
  69.0084 2065217.9 761
  71.0605 591610.1 218
  75.0553 1507885.4 555
  82.04 150516.1 55
  83.0241 211137.9 77
  85.0509 76340.9 28
  85.0761 422275.9 155
  86.0349 904103.7 333
  96.0556 719474 265
  97.0397 459981.8 169
  99.0665 109279.8 40
  100.0506 2709396.3 999
  110.046 91411.7 33
  114.0663 810602.6 298
  125.046 42245 15
  128.0819 799891 294
  138.0775 141042 52
  142.0724 1186275 437
  153.0765 29301.1 10
  168.0881 39755.1 14
  170.1037 1348482.7 497
