ACCESSION: MSBNK-Eawag-EQ314104
RECORD_TITLE: Prilocaine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3141

CH$NAME: Prilocaine
CH$NAME: Propanamide, N-(2-methylphenyl)-2-(propylamino)-
CH$NAME: N-(2-methylphenyl)-2-(propylamino)propanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₀N₂O
CH$EXACT_MASS: 220.15756
CH$SMILES: O=C(Nc1ccccc1C)C(NCCC)C
CH$IUPAC: InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)
CH$LINK: CAS 721-50-6
CH$LINK: KEGG C07531
CH$LINK: PUBCHEM CID:4906
CH$LINK: INCHIKEY MVFGUOIZUNYYSO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4737
CH$LINK: COMPTOX DTXSID7031955

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 221.1653
MS$FOCUSED_ION: PRECURSOR_M/Z 221.1648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-000i-9000000000-c5326a5261240ae38b1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.97
  86.0965 C5H12N+ 1 86.0964 1.33
  93.0574 C6H7N+ 1 93.0573 0.85
  108.0809 C7H10N+ 1 108.0808 1.43
  109.065 C7H9O+ 1 109.0648 1.55
  118.0653 C8H8N+ 1 118.0651 1.22
  134.0966 C9H12N+ 1 134.0964 1.15
  136.076 C8H10NO+ 1 136.0757 2.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0652 2838440.5 3
  86.0965 723364660.5 999
  93.0574 2195823.7 3
  108.0809 2894547.1 3
  109.065 1608205.3 2
  118.0653 3617624 4
  134.0966 1547260 2
  136.076 13739573 18
//