ACCESSION: MSBNK-Eawag-EQ01058405
RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-006x-9510000000-12d3a1395fa850728609
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.37
  62.0061 CH4NS+ 1 62.0059 2.51
  67.0418 C4H5N+ 1 67.0417 2.53
  71.9903 C2H2NS+ 1 71.9902 1
  73.0107 C3H5S+ 1 73.0106 0.77
  75.0263 C3H7S+ 1 75.0263 0.61
  90.0373 C3H8NS+ 1 90.0372 0.64
  100.0216 C4H6NS+ 1 100.0215 0.72
  105.0701 C8H9+ 1 105.0699 1.65
  120.0807 C8H10N+ 1 120.0808 -0.57
  121.0887 C8H11N+ 1 121.0886 1.06
  132.0683 C8H8N2+ 1 132.0682 0.4
  147.0917 C9H11N2+ 1 147.0917 0.26
  164.0529 C9H10NS+ 1 164.0528 0.54
  221.1106 C12H17N2S+ 1 221.1107 -0.46
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0651 18280146 132
  62.0061 11644706 84
  67.0418 5335578 38
  71.9903 37354600 270
  73.0107 17513388 126
  75.0263 7538769.5 54
  90.0373 137990016 999
  100.0216 11719807 84
  105.0701 10292741 74
  120.0807 9905252 71
  121.0887 17470764 126
  132.0683 3378261.2 24
  147.0917 28361860 205
  164.0529 66654896 482
  221.1106 37703664 272
//
