ACCESSION: MSBNK-Eawag-EQ330505
RECORD_TITLE: Bupivacaine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3305

CH$NAME: Bupivacaine
CH$NAME: 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₈N₂O
CH$EXACT_MASS: 288.22016
CH$SMILES: CCCCN1CCCCC1/C(=N/C2=C(C=CC=C2C)C)/O
CH$IUPAC: InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
CH$LINK: CAS 2180-92-9
CH$LINK: KEGG C07529
CH$LINK: PUBCHEM CID:2474
CH$LINK: INCHIKEY LEBVLXFERQHONN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2380
CH$LINK: COMPTOX DTXSID2022703

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 6.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 289.2276
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2274
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-0006-7900000000-22d7491053c05d773e93
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0699 C4H9+ 1 57.0699 0.93
  67.0543 C5H7+ 1 67.0542 0.65
  70.0651 C4H8N+ 1 70.0651 -0.22
  82.0651 C5H8N+ 1 82.0651 0.17
  83.0729 C5H9N+ 1 83.073 -0.25
  84.0808 C5H10N+ 1 84.0808 -0.07
  96.0807 C6H10N+ 1 96.0808 -0.89
  98.0964 C6H12N+ 1 98.0964 0.14
  105.0699 C8H9+ 1 105.0699 -0.06
  107.073 C7H9N+ 1 107.073 0.55
  112.1121 C7H14N+ 1 112.1121 0.04
  132.0807 C9H10N+ 1 132.0808 -0.88
  138.1279 C9H16N+ 1 138.1277 1.12
  140.1434 C9H18N+ 1 140.1434 0.24
  150.0915 C9H12NO+ 1 150.0913 0.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 5129758.5 4
  57.0699 16402941 15
  67.0543 8675661 8
  70.0651 31746100 29
  82.0651 3415297 3
  83.0729 2031983.5 1
  84.0808 480074048 453
  96.0807 1992584.9 1
  98.0964 336239680 317
  105.0699 1993096.4 1
  107.073 3219663.5 3
  112.1121 32376990 30
  132.0807 1895550.1 1
  138.1279 2679719.5 2
  140.1434 1057472064 999
  150.0915 1866463.9 1
//