ACCESSION: EA030610
RECORD_TITLE: Terbutryn; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0698 1 C4H9+ 57.0699 -1.17
  68.0243 1 C2H2N3+ 68.0243 -0.2
  71.0603 1 C3H7N2+ 71.0604 -0.49
  74.0057 1 C2H4NS+ 74.0059 -3.2
  91.0325 1 C2H7N2S+ 91.0324 0.16
  96.0556 1 C4H6N3+ 96.0556 -0.04
  113.0822 1 C4H9N4+ 113.0822 -0.11
  116.0278 1 C3H6N3S+ 116.0277 1.08
  138.0774 1 C5H8N5+ 138.0774 -0.01
  144.0591 1 C5H10N3S+ 144.059 0.38
  158.0496 1 C4H8N5S+ 158.0495 0.55
  171.057 1 C5H9N5S+ 171.0573 -1.62
  186.0808 1 C6H12N5S+ 186.0808 0.31
  242.1434 1 C10H20N5S+ 242.1434 0.19
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 19520.8 1
  68.0243 63745.9 3
  71.0603 73813.7 4
  74.0057 17912.3 1
  91.0325 291911.5 17
  96.0556 83534 4
  113.0822 26488.8 1
  116.0278 65149.5 3
  138.0774 122879.6 7
  144.0591 113483 6
  158.0496 203845.2 11
  171.057 41329.5 2
  186.0808 17101980.2 999
  242.1434 2940450.5 171
