ACCESSION: MSBNK-Eawag-EQ347107
RECORD_TITLE: Norlidocaine; LC-ESI-QFT; MS2; CE: 120; 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 3471

CH$NAME: Norlidocaine
CH$NAME: Monoethylglycinexylidide
CH$NAME: N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈N₂O
CH$EXACT_MASS: 206.14191
CH$SMILES: CCNCC(=O)NC1=C(C=CC=C1C)C
CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)
CH$LINK: CAS 7728-40-7
CH$LINK: CHEBI 222828
CH$LINK: KEGG C16561
CH$LINK: PUBCHEM CID:24415
CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22824
CH$LINK: COMPTOX DTXSID60228006

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 207.1491
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
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 1.9.6

PK$SPLASH: splash10-0a4i-9100000000-fe1b6f54d85bd3681265
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0386 C4H5+ 1 53.0386 1.38
  58.0652 C3H8N+ 1 58.0651 0.42
  65.0385 C5H5+ 1 65.0386 -1.02
  67.0542 C5H7+ 1 67.0542 -0.99
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 0.04
  89.0386 C7H5+ 1 89.0386 0.6
  91.0542 C7H7+ 1 91.0542 -0.07
  95.0493 C6H7O+ 1 95.0491 1.56
  103.0542 C8H7+ 1 103.0542 0.13
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.07 C8H9+ 1 105.0699 0.7
  106.0652 C7H8N+ 1 106.0651 0.51
  107.073 C7H9N+ 1 107.073 0.27
  108.0569 C7H8O+ 1 108.057 -0.24
  117.0574 C8H7N+ 1 117.0573 0.93
  118.0651 C8H8N+ 1 118.0651 -0.56
  120.081 C8H10N+ 1 120.0808 1.45
  122.0965 C8H12N+ 1 122.0964 0.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0229 313921.5 2
  53.0386 1097652 7
  58.0652 144801744 999
  65.0385 170566.5 1
  67.0542 384684.2 2
  77.0385 970313.5 6
  79.0542 5374675.5 37
  89.0386 150938.5 1
  91.0542 623360.9 4
  95.0493 1979208.1 13
  103.0542 2859744 19
  105.0448 1630675.5 11
  105.07 4076131.2 28
  106.0652 9405869 64
  107.073 9214034 63
  108.0569 323889.6 2
  117.0574 1662648.6 11
  118.0651 239359.8 1
  120.081 210581.4 1
  122.0965 380314.2 2
//