ACCESSION: MSBNK-Eawag-EQ347108
RECORD_TITLE: Norlidocaine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0a4i-9300000000-8a5c9dcfe5cb49c9052a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.26
  53.0386 C4H5+ 1 53.0386 1.01
  58.0652 C3H8N+ 1 58.0651 0.42
  65.0387 C5H5+ 1 65.0386 1.13
  67.0544 C5H7+ 1 67.0542 1.99
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0542 C6H7+ 1 79.0542 -0.08
  80.0495 C5H6N+ 1 80.0495 0.3
  89.0385 C7H5+ 1 89.0386 -0.75
  90.0465 C7H6+ 1 90.0464 1.09
  91.0542 C7H7+ 1 91.0542 -0.18
  95.0492 C6H7O+ 1 95.0491 0.83
  103.0544 C8H7+ 1 103.0542 1.78
  105.0448 C6H5N2+ 1 105.0447 0.81
  105.07 C8H9+ 1 105.0699 0.79
  106.0652 C7H8N+ 1 106.0651 0.32
  107.0494 C7H7O+ 1 107.0491 2.51
  107.073 C7H9N+ 1 107.073 0.37
  108.057 C7H8O+ 1 108.057 0.5
  117.0575 C8H7N+ 1 117.0573 1.45
  118.0652 C8H8N+ 1 118.0651 0.97
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.0229 1755142.9 36
  53.0386 1923338.8 40
  58.0652 47824756 999
  65.0387 803253.9 16
  67.0544 265240.8 5
  77.0385 2700232.8 56
  79.0542 5120919 106
  80.0495 273431.5 5
  89.0385 1100805.6 22
  90.0465 898745 18
  91.0542 1660908 34
  95.0492 4722966.5 98
  103.0544 1607373.8 33
  105.0448 2171652.2 45
  105.07 1296465 27
  106.0652 16790484 350
  107.0494 287141.5 5
  107.073 3341329.2 69
  108.057 155950.2 3
  117.0575 831467.6 17
  118.0652 358739.4 7
//