ACCESSION: MSBNK-UFZ-UF402103
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-03di-0490000000-27fbfda2a66f85f32822
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.24
  71.0602 C3H7N2+ 1 71.0604 -2.33
  74.0058 C2H4NS+ 1 74.0059 -0.89
  96.0556 C4H6N3+ 1 96.0556 -0.45
  102.0372 C4H8NS+ 1 102.0372 0
  116.0275 C3H6N3S+ 1 116.0277 -2.01
  124.0869 C6H10N3+ 1 124.0869 -0.37
  144.059 C5H10N3S+ 1 144.059 -0.15
  158.0498 C4H8N5S+ 1 158.0495 1.69
  159.0703 C5H11N4S+ 1 159.0699 2.29
  166.1087 C7H12N5+ 1 166.1087 -0.21
  168.1244 C7H14N5+ 1 168.1244 0.19
  186.0807 C6H12N5S+ 1 186.0808 -0.4
  199.0887 C7H13N5S+ 1 199.0886 0.52
  214.1119 C8H16N5S+ 1 214.1121 -0.69
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.0242 106379.1 9
  71.0602 35199.2 3
  74.0058 19211.8 1
  96.0556 369569.2 31
  102.0372 50878 4
  116.0275 42179.6 3
  124.0869 3125510.5 268
  144.059 821573.5 70
  158.0498 22373.8 1
  159.0703 16479 1
  166.1087 843631.7 72
  168.1244 18618.8 1
  186.0807 1423669.9 122
  199.0887 20255.1 1
  214.1119 11616047 999
//