ACCESSION: MSBNK-Eawag-EQ01099707
RECORD_TITLE: Tolperison; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10997
CH$NAME: Tolperison
CH$NAME: Tolperisone
CH$NAME: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H23NO
CH$EXACT_MASS: 245.1779644
CH$SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
CH$IUPAC: InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3
CH$LINK: CAS 728-88-1
CH$LINK: CHEBI 93835
CH$LINK: KEGG D08617
CH$LINK: PUBCHEM CID:5511
CH$LINK: INCHIKEY FSKFPVLPFLJRQB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5310
AC$INSTRUMENT: Q Exactive
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.674 min
MS$FOCUSED_ION: BASE_PEAK 246.1854
MS$FOCUSED_ION: PRECURSOR_M/Z 246.1852
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2167612433.58
MS$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$SPLASH: splash10-0002-9000000000-655bfe8f01527d7e71b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.73
  69.0699 C5H9+ 1 69.0699 0.8
  70.0652 C4H8N+ 1 70.0651 0.65
  83.0729 C5H9N+ 1 83.073 -1.14
  91.0543 C7H7+ 1 91.0542 0.5
  96.0809 C6H10N+ 1 96.0808 1.18
  98.0965 C6H12N+ 1 98.0964 0.75
  119.0492 C8H7O+ 1 119.0491 0.79
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.0543 23857404 237
  69.0699 18274584 182
  70.0652 47602204 474
  83.0729 3673157.8 36
  91.0543 23211878 231
  96.0809 5603381 55
  98.0965 100148984 999
  119.0492 2988692.5 29
//
