ACCESSION: MSBNK-Eawag-EQ01058404
RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10584
CH$NAME: Xylazine
CH$NAME: N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16N2S
CH$EXACT_MASS: 220.1034195
CH$SMILES: CC1=C(C(=CC=C1)C)NC2=NCCCS2
CH$IUPAC: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
CH$LINK: CAS 7361-61-7
CH$LINK: CHEBI 92386
CH$LINK: KEGG D08683
CH$LINK: PUBCHEM CID:5707
CH$LINK: INCHIKEY BPICBUSOMSTKRF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5505
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-247
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.731 min
MS$FOCUSED_ION: BASE_PEAK 221.1105
MS$FOCUSED_ION: PRECURSOR_M/Z 221.1107
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 3.15.1.1
PK$SPLASH: splash10-00dl-9480000000-a0e5b34d8be5d774e1b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.24
  67.0416 C4H5N+ 1 67.0417 -0.2
  71.9903 C2H2NS+ 1 71.9902 1.1
  75.0263 C3H7S+ 1 75.0263 -0.41
  90.0373 C3H8NS+ 1 90.0372 0.64
  100.0215 C4H6NS+ 1 100.0215 -0.19
  120.0807 C8H10N+ 1 120.0808 -0.44
  121.0887 C8H11N+ 1 121.0886 0.75
  147.0918 C9H11N2+ 1 147.0917 0.57
  164.0528 C9H10NS+ 1 164.0528 -0.01
  221.1108 C12H17N2S+ 1 221.1107 0.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0651 33829232 140
  67.0416 4462519 18
  71.9903 19533156 81
  75.0263 11310101 46
  90.0373 200874576 834
  100.0215 20378232 84
  120.0807 6312827 26
  121.0887 11944629 49
  147.0918 40549348 168
  164.0528 63469216 263
  221.1108 240451824 999
//
