ACCESSION: MSBNK-Eawag-EQ01097407
RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10974
CH$NAME: Ropivacaine
CH$NAME: (2S)-N-(2,6-dimethylphenyl)-1-propyl-piperidine-2-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H26N2O
CH$EXACT_MASS: 274.2045135
CH$SMILES: CCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C
CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)
CH$LINK: CAS 89883-24-9
CH$LINK: CHEBI 60802
CH$LINK: PUBCHEM CID:175805
CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64399
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-302
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.236 min
MS$FOCUSED_ION: BASE_PEAK 275.2113
MS$FOCUSED_ION: PRECURSOR_M/Z 275.2118
MS$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: splash10-053r-9110000000-d7bf1348bd02bd4d134e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.32
  56.0495 C3H6N+ 1 56.0495 -0.22
  67.0542 C5H7+ 1 67.0542 -1.05
  70.065 C4H8N+ 1 70.0651 -1.17
  82.0652 C5H8N+ 1 82.0651 0.51
  84.0807 C5H10N+ 1 84.0808 -0.44
  98.0964 C6H12N+ 1 98.0964 -0.02
  126.1277 C8H16N+ 1 126.1277 -0.52
  202.0776 C16H10+ 1 202.0777 -0.54
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0542 10136813 83
  56.0495 67294248 556
  67.0542 8156458.5 67
  70.065 5924881 49
  82.0652 3339789.5 27
  84.0807 120726640 999
  98.0964 21709134 179
  126.1277 51472836 425
  202.0776 40137004 332
//
