ACCESSION: MSBNK-Eawag-EQ330506
RECORD_TITLE: Bupivacaine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001l-9400000000-71357b8186126c5933ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.62
  55.0543 C4H7+ 1 55.0542 1.15
  56.0496 C3H6N+ 1 56.0495 1.68
  57.07 C4H9+ 1 57.0699 1.63
  67.0543 C5H7+ 1 67.0542 0.5
  67.9894 C3O2+ 1 67.9893 1.02
  69.0699 C5H9+ 1 69.0699 0.92
  70.0651 C4H8N+ 1 70.0651 0.2
  82.0652 C5H8N+ 1 82.0651 0.66
  83.073 C5H9N+ 1 83.073 0.95
  84.0808 C5H10N+ 1 84.0808 0.41
  96.0808 C6H10N+ 1 96.0808 0.56
  98.0965 C6H12N+ 1 98.0964 0.55
  105.07 C8H9+ 1 105.0699 0.89
  106.0654 C7H8N+ 1 106.0651 2.4
  107.073 C7H9N+ 1 107.073 -0.01
  112.1121 C7H14N+ 1 112.1121 0.22
  123.0806 C8H11O+ 1 123.0804 1.53
  138.1278 C9H16N+ 1 138.1277 0.9
  140.1434 C9H18N+ 1 140.1434 0.24
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0023 1880187 3
  55.0543 736618.1 1
  56.0496 16787458 33
  57.07 22127202 43
  67.0543 15515421 30
  67.9894 784113.5 1
  69.0699 546350.9 1
  70.0651 45809864 90
  82.0652 6650056 13
  83.073 761315.6 1
  84.0808 503842080 999
  96.0808 1931208 3
  98.0965 244202976 484
  105.07 1501957.4 2
  106.0654 529391 1
  107.073 3777154.5 7
  112.1121 19528822 38
  123.0806 539223 1
  138.1278 2241243.8 4
  140.1434 366795232 727
//