ACCESSION: MSBNK-Eawag-EQ347106
RECORD_TITLE: Norlidocaine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0a4i-9000000000-7b0fa2860a6724b198a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.07
  79.0542 C6H7+ 1 79.0542 -0.46
  103.0543 C8H7+ 1 103.0542 0.61
  105.0699 C8H9+ 1 105.0699 0.6
  106.0652 C7H8N+ 1 106.0651 0.51
  107.073 C7H9N+ 1 107.073 0.18
  117.0573 C8H7N+ 1 117.0573 -0.18
  122.0965 C8H12N+ 1 122.0964 0.28
  123.0804 C8H11O+ 1 123.0804 -0.09
  132.081 C9H10N+ 1 132.0808 1.32
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.0651 407327168 999
  79.0542 2545860 6
  103.0543 1419641.5 3
  105.0699 9262597 22
  106.0652 1784418.2 4
  107.073 13939092 34
  117.0573 2322152.5 5
  122.0965 6032569 14
  123.0804 1691148.1 4
  132.081 1025405.8 2
//