ACCESSION: MSBNK-Eawag-EQ01058406
RECORD_TITLE: Xylazine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-022c-9800000000-1d84dcfcbc73fff25044
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0653 C3H8N+ 1 58.0651 2.27
  62.006 CH4NS+ 1 62.0059 1.22
  67.0418 C4H5N+ 1 67.0417 2.53
  71.9903 C2H2NS+ 1 71.9902 1.21
  73.0107 C3H5S+ 1 73.0106 1.29
  75.0266 C3H7S+ 1 75.0263 3.76
  90.0373 C3H8NS+ 1 90.0372 0.98
  100.0218 C4H6NS+ 1 100.0215 2.48
  103.0544 C8H7+ 1 103.0542 1.72
  105.0699 C8H9+ 1 105.0699 0.27
  106.0653 C7H8N+ 1 106.0651 2.07
  120.0808 C8H10N+ 1 120.0808 0.13
  121.0888 C8H11N+ 1 121.0886 1.69
  130.0651 C9H8N+ 1 130.0651 -0.28
  131.0729 C9H9N+ 1 131.073 -0.47
  132.0683 C8H8N2+ 1 132.0682 0.86
  147.0917 C9H11N2+ 1 147.0917 0.47
  164.0529 C9H10NS+ 1 164.0528 0.17
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0653 9296167 121
  62.006 16374159 213
  67.0418 4575477 59
  71.9903 54807756 714
  73.0107 21183418 276
  75.0266 5585307 72
  90.0373 76626528 999
  100.0218 6093921 79
  103.0544 7894452 102
  105.0699 30886972 402
  106.0653 8728499 113
  120.0808 13763942 179
  121.0888 20792058 271
  130.0651 8509766 110
  131.0729 6486496 84
  132.0683 6106625.5 79
  147.0917 12854301 167
  164.0529 49118800 640
//
