ACCESSION: MSBNK-UFZ-UF402101
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 HCD
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$SPLASH: splash10-03k9-2950000000-1b236ab723496e6fc215
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0603 C3H7N2+ 1 71.0604 -0.83
  74.0059 C2H4NS+ 1 74.0059 -0.38
  91.0325 C2H7N2S+ 1 91.0324 1.04
  96.0556 C4H6N3+ 1 96.0556 0.19
  102.0372 C4H8NS+ 1 102.0372 0.37
  110.0459 C3H4N5+ 1 110.0461 -2.34
  113.0823 C4H9N4+ 1 113.0822 0.93
  116.0278 C3H6N3S+ 1 116.0277 0.62
  124.0869 C6H10N3+ 1 124.0869 0.18
  138.0776 C5H8N5+ 1 138.0774 1
  141.1136 C6H13N4+ 1 141.1135 0.74
  144.0591 C5H10N3S+ 1 144.059 0.59
  158.0496 C4H8N5S+ 1 158.0495 0.73
  159.0701 C5H11N4S+ 1 159.0699 1.43
  166.1089 C7H12N5+ 1 166.1087 0.89
  168.1246 C7H14N5+ 1 168.1244 1.64
  186.0809 C6H12N5S+ 1 186.0808 0.34
  198.0802 C7H12N5S+ 1 198.0808 -2.93
  199.089 C7H13N5S+ 1 199.0886 1.82
  214.1122 C8H16N5S+ 1 214.1121 0.45
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  71.0603 211414.6 100
  74.0059 60826 28
  91.0325 21968.7 10
  96.0556 746549.6 353
  102.0372 41387.4 19
  110.0459 2124 1
  113.0823 28823.8 13
  116.0278 226994.6 107
  124.0869 1472533.4 696
  138.0776 32380.6 15
  141.1136 24242 11
  144.0591 918673.4 434
  158.0496 12447 5
  159.0701 3352.3 1
  166.1089 432099.3 204
  168.1246 5086.1 2
  186.0809 234836.8 111
  198.0802 2893.9 1
  199.089 9918.8 4
  214.1122 2111805.8 999
//