ACCESSION: MSBNK-Eawag-EQ01097409
RECORD_TITLE: Ropivacaine; LC-ESI-QFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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: splash10-0pb9-9040000000-fa296eb69ff4abe11f11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.18
  56.0495 C3H6N+ 1 56.0495 -0.09
  69.0575 C4H7N+ 1 69.0573 2.64
  70.0653 C4H8N+ 1 70.0651 2.31
  84.0807 C5H10N+ 1 84.0808 -1.07
  202.0778 C16H10+ 1 202.0777 0.6
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  55.0542 9604901 206
  56.0495 46452236 999
  69.0575 1505184.4 32
  70.0653 1237375.2 26
  84.0807 12568891 270
  202.0778 37149368 798
//
