ACCESSION: MSBNK-UFZ-WANA0154213166PH
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 213.10481648
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.428 min

MS$FOCUSED_ION: BASE_PEAK 214.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58471696
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 3.11.2

PK$SPLASH: splash10-00xs-9810000000-e746e2af68b97fa5ae70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.36
  71.0603 C3H7N2+ 1 71.0604 -0.98
  74.0059 C2H4NS+ 1 74.0059 -0.57
  75.0264 C3H7S+ 1 75.0263 1.36
  85.051 C2H5N4+ 1 85.0509 1.21
  91.0325 C2H7N2S+ 1 91.0324 0.26
  96.0557 C4H6N3+ 1 96.0556 0.77
  102.0373 C4H8NS+ 1 102.0372 1.01
  110.0462 C3H4N5+ 1 110.0461 0.53
  113.0823 C4H9N4+ 1 113.0822 0.78
  116.0278 C3H6N3S+ 1 116.0277 0.54
  119.0636 C4H11N2S+ 1 119.0637 -1.55
  124.087 C6H10N3+ 1 124.0869 0.67
  138.0775 C5H8N5+ 1 138.0774 0.26
  141.1136 C6H13N4+ 1 141.1135 0.64
  144.0591 C5H10N3S+ 1 144.059 0.69
  158.0495 C4H8N5S+ 1 158.0495 0.19
  166.1089 C7H12N5+ 1 166.1087 1.03
  186.0809 C6H12N5S+ 1 186.0808 0.72
  214.1123 C8H16N5S+ 1 214.1121 0.86
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  68.0242 3542121.5 442
  71.0603 4536493.5 566
  74.0059 644561.7 80
  75.0264 32675.9 4
  85.051 32016.6 4
  91.0325 206226.5 25
  96.0557 7995548 999
  102.0373 249405.2 31
  110.0462 27273.3 3
  113.0823 224201.2 28
  116.0278 2593732 324
  119.0636 42616.8 5
  124.087 6826090.5 852
  138.0775 324954 40
  141.1136 87084.1 10
  144.0591 4071541.8 508
  158.0495 68171.4 8
  166.1089 1334677.2 166
  186.0809 590910.2 73
  214.1123 2176469 271
//