ACCESSION: MSBNK-UFZ-UF402104
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4021

CH$NAME: Simetryn
CH$NAME: 2-N,4-N-Diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₅N₅S
CH$EXACT_MASS: 213.1048
CH$SMILES: CCNC1=NC(SC)=NC(NCC)=N1
CH$IUPAC: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
CH$LINK: CAS 1014-70-6
CH$LINK: CHEBI 34976
CH$LINK: KEGG C14457
CH$LINK: PUBCHEM CID:13905
CH$LINK: INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13303
CH$LINK: COMPTOX DTXSID8037596

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.093 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1327
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0900000000-7821902a98322c9c89c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -2.02
  71.0602 C3H7N2+ 1 71.0604 -2.44
  74.0059 C2H4NS+ 1 74.0059 0.03
  96.0555 C4H6N3+ 1 96.0556 -1
  102.037 C4H8NS+ 1 102.0372 -1.72
  116.0275 C3H6N3S+ 1 116.0277 -1.75
  124.0868 C6H10N3+ 1 124.0869 -0.99
  141.1132 C6H13N4+ 1 141.1135 -1.75
  144.0589 C5H10N3S+ 1 144.059 -0.89
  158.049 C4H8N5S+ 1 158.0495 -2.85
  159.07 C5H11N4S+ 1 159.0699 0.85
  166.1086 C7H12N5+ 1 166.1087 -0.58
  168.1247 C7H14N5+ 1 168.1244 2.18
  186.0806 C6H12N5S+ 1 186.0808 -0.98
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.0242 235323.8 30
  71.0602 94600.3 12
  74.0059 39633.4 5
  96.0555 867801.4 113
  102.037 110460.2 14
  116.0275 117591 15
  124.0868 7669644.5 999
  141.1132 24729.2 3
  144.0589 2068681.8 269
  158.049 26713.6 3
  159.07 42881.9 5
  166.1086 2114125.8 275
  168.1247 36696.3 4
  186.0806 3469957.5 451
//