ACCESSION: MSBNK-Eawag-EQ01058403
RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-00di-1090000000-bb1b116cc1fb58812417
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.48
  90.0372 C3H8NS+ 1 90.0372 0.55
  100.0215 C4H6NS+ 1 100.0215 -0.5
  147.0919 C9H11N2+ 1 147.0917 1.81
  164.0528 C9H10NS+ 1 164.0528 -0.01
  221.1107 C12H17N2S+ 1 221.1107 -0.05
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.0652 20620536 35
  90.0372 103525792 176
  100.0215 6872164.5 11
  147.0919 15442675 26
  164.0528 15254665 26
  221.1107 585061952 999
//
