ACCESSION: EA030607
RECORD_TITLE: Terbutryn; 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 306
CH$NAME: Terbutryn
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H19N5S1
CH$EXACT_MASS: 241.1356
CH$SMILES: c1(nc(nc(n1)SC)NCC)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 886-50-0
CH$LINK: CHEBI 44156
CH$LINK: PUBCHEM CID:13450
CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10774580
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 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.1438
MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434
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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.07 1 C4H9+ 57.0699 2.69
  68.0244 1 C2H2N3+ 68.0243 0.98
  71.0605 1 C3H7N2+ 71.0604 1.06
  74.0059 1 C2H4NS+ 74.0059 0.59
  85.051 1 C2H5N4+ 85.0509 0.91
  91.0325 1 C2H7N2S+ 91.0324 0.71
  96.0557 1 C4H6N3+ 96.0556 0.69
  102.0373 1 C4H8NS+ 102.0372 0.91
  110.0462 1 C3H4N5+ 110.0461 0.8
  113.0823 1 C4H9N4+ 113.0822 1.3
  116.0278 1 C3H6N3S+ 116.0277 0.82
  138.0775 1 C5H8N5+ 138.0774 0.71
  144.0591 1 C5H10N3S+ 144.059 0.94
  158.0497 1 C4H8N5S+ 158.0495 1.25
  186.0819 1 C8H14N2OS+ 186.0821 -1.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.07 59500.1 19
  68.0244 3094315.8 999
  71.0605 1308207.2 422
  74.0059 884951.5 285
  85.051 486087.9 156
  91.0325 1441794.3 465
  96.0557 1503382.5 485
  102.0373 51492.6 16
  110.0462 297481.6 96
  113.0823 235467.3 76
  116.0278 1272878.5 410
  138.0775 513208.3 165
  144.0591 493367 159
  158.0497 387938.5 125
  186.0819 946719.6 305
