ACCESSION: EA034613
RECORD_TITLE: Terbumeton; 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 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 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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.26
  58.0287 1 C2H4NO+ 58.0287 -0.52
  68.0244 1 C2H2N3+ 68.0243 0.54
  69.0084 1 C2HN2O+ 69.0083 0.59
  71.0604 1 C3H7N2+ 71.0604 0.36
  75.0553 1 C2H7N2O+ 75.0553 0.68
  82.04 1 C3H4N3+ 82.04 0.32
  83.024 1 C3H3N2O+ 83.024 0.61
  85.0509 1 C2H5N4+ 85.0509 0.09
  85.0761 1 C4H9N2+ 85.076 0.41
  86.0349 1 C2H4N3O+ 86.0349 0.37
  96.0557 1 C4H6N3+ 96.0556 0.38
  97.0397 1 C4H5N2O+ 97.0396 0.32
  99.0665 1 C3H7N4+ 99.0665 0.18
  100.0506 1 C3H6N3O+ 100.0505 0.52
  110.0462 1 C3H4N5+ 110.0461 0.44
  110.0713 1 C5H8N3+ 110.0713 0.33
  113.0822 1 C4H9N4+ 113.0822 0.6
  114.0662 1 C4H8N3O+ 114.0662 0.28
  125.0459 1 C4H5N4O+ 125.0458 1.06
  127.0978 1 C5H11N4+ 127.0978 -0.34
  128.0819 1 C5H10N3O+ 128.0818 0.33
  138.0775 1 C5H8N5+ 138.0774 0.42
  142.0724 1 C4H8N5O+ 142.0723 0.31
  153.0773 1 C6H9N4O+ 153.0771 1.13
  168.0884 1 C6H10N5O+ 168.088 2.22
  170.1037 1 C6H12N5O+ 170.1036 0.49
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0447 653195.2 410
  58.0287 101890.4 64
  68.0244 902297.9 567
  69.0084 1244375.5 782
  71.0604 348610.1 219
  75.0553 928253.5 583
  82.04 91672 57
  83.024 97248.9 61
  85.0509 38459.6 24
  85.0761 205695.1 129
  86.0349 512459.9 322
  96.0557 434634.4 273
  97.0397 247705.1 155
  99.0665 76805.3 48
  100.0506 1588812.8 999
  110.0462 31693.5 19
  110.0713 8907.8 5
  113.0822 19660.1 12
  114.0662 468951.5 294
  125.0459 12699 7
  127.0978 8876.6 5
  128.0819 511298.9 321
  138.0775 82758.3 52
  142.0724 704071.4 442
  153.0773 15028.6 9
  168.0884 20829 13
  170.1037 853509.4 536
