ACCESSION: EA034611
RECORD_TITLE: Terbumeton; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0447 1 C2H5N2+ 57.0447 -0.26
  57.0699 1 C4H9+ 57.0699 0.76
  68.0244 1 C2H2N3+ 68.0243 0.83
  69.0084 1 C2HN2O+ 69.0083 0.74
  71.0604 1 C3H7N2+ 71.0604 0.64
  75.0554 1 C2H7N2O+ 75.0553 0.94
  82.04 1 C3H4N3+ 82.04 0.93
  83.0241 1 C3H3N2O+ 83.024 0.97
  85.0761 1 C4H9N2+ 85.076 0.88
  86.035 1 C2H4N3O+ 86.0349 0.95
  96.0557 1 C4H6N3+ 96.0556 0.69
  97.0397 1 C4H5N2O+ 97.0396 0.83
  99.0664 1 C3H7N4+ 99.0665 -0.94
  100.0506 1 C3H6N3O+ 100.0505 0.92
  110.0714 1 C5H8N3+ 110.0713 1.33
  113.0823 1 C4H9N4+ 113.0822 0.77
  114.0663 1 C4H8N3O+ 114.0662 1.15
  127.0977 1 C5H11N4+ 127.0978 -1.12
  128.082 1 C5H10N3O+ 128.0818 0.87
  138.0775 1 C5H8N5+ 138.0774 0.64
  142.0725 1 C4H8N5O+ 142.0723 0.8
  153.0776 1 C6H9N4O+ 153.0771 3.55
  168.0882 1 C6H10N5O+ 168.088 1.27
  170.1038 1 C6H12N5O+ 170.1036 1.2
  226.1664 1 C10H20N5O+ 226.1662 0.72
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0447 192253.9 14
  57.0699 32912 2
  68.0244 155981.8 11
  69.0084 500878.6 36
  71.0604 173515.4 12
  75.0554 572560.3 42
  82.04 26339.5 1
  83.0241 69452.7 5
  85.0761 236579 17
  86.035 316796.4 23
  96.0557 192922.9 14
  97.0397 246652.8 18
  99.0664 27590.7 2
  100.0506 529712.1 39
  110.0714 28301.8 2
  113.0823 29932.5 2
  114.0663 956801.5 70
  127.0977 36850.3 2
  128.082 550207.6 40
  138.0775 129963.3 9
  142.0725 1309821.4 96
  153.0776 22028.1 1
  168.0882 46622.8 3
  170.1038 13541758.3 999
  226.1664 254914.3 18
