ACCESSION: MSBNK-UFZ-UF402102
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-00xs-8900000000-b6a99af479e900b75821
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0602 C3H7N2+ 1 71.0604 -1.8
  74.0058 C2H4NS+ 1 74.0059 -1.82
  91.0324 C2H7N2S+ 1 91.0324 -0.8
  96.0555 C4H6N3+ 1 96.0556 -0.92
  102.0372 C4H8NS+ 1 102.0372 -0.3
  110.0459 C3H4N5+ 1 110.0461 -1.65
  113.0822 C4H9N4+ 1 113.0822 -0.08
  116.0276 C3H6N3S+ 1 116.0277 -0.63
  124.0868 C6H10N3+ 1 124.0869 -0.68
  138.0774 C5H8N5+ 1 138.0774 -0.11
  141.1136 C6H13N4+ 1 141.1135 1.06
  144.0589 C5H10N3S+ 1 144.059 -0.57
  158.0497 C4H8N5S+ 1 158.0495 1.02
  166.1086 C7H12N5+ 1 166.1087 -0.58
  186.0807 C6H12N5S+ 1 186.0808 -0.24
  198.081 C7H12N5S+ 1 198.0808 0.85
  214.1121 C8H16N5S+ 1 214.1121 -0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  71.0602 605396.9 393
  74.0058 328311.2 213
  91.0324 48545.8 31
  96.0555 1535255.8 999
  102.0372 24516.3 15
  110.0459 9256.8 6
  113.0822 66868.1 43
  116.0276 944770.9 614
  124.0868 770347 501
  138.0774 75124.8 48
  141.1136 12215.7 7
  144.0589 504940.4 328
  158.0497 16279.4 10
  166.1086 122004.4 79
  186.0807 67753.2 44
  198.081 7422.8 4
  214.1121 99178.9 64
//