ACCESSION: EA034610
RECORD_TITLE: Terbumeton; LC-ESI-ITFT; MS2; 45%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0446 1 C2H5N2+ 57.0447 -1.31
  69.0084 1 C2HN2O+ 69.0083 1.46
  71.0603 1 C3H7N2+ 71.0604 -0.63
  75.0553 1 C2H7N2O+ 75.0553 0.68
  85.076 1 C4H9N2+ 85.076 -0.06
  86.035 1 C2H4N3O+ 86.0349 1.07
  97.0398 1 C4H5N2O+ 97.0396 1.66
  100.0506 1 C3H6N3O+ 100.0505 0.12
  114.0663 1 C4H8N3O+ 114.0662 0.63
  128.0819 1 C5H10N3O+ 128.0818 0.33
  142.0724 1 C4H8N5O+ 142.0723 0.66
  170.1039 1 C6H12N5O+ 170.1036 1.31
  226.1664 1 C10H20N5O+ 226.1662 0.85
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0446 33649.2 1
  69.0084 22851.3 1
  71.0603 24456.1 1
  75.0553 84841.3 4
  85.076 33382.9 1
  86.035 38534.4 2
  97.0398 30881.8 1
  100.0506 95508.4 5
  114.0663 229575.9 12
  128.0819 84815.8 4
  142.0724 279772.5 14
  170.1039 18991223.3 999
  226.1664 4399557.3 231
