ACCESSION: MSBNK-Eawag-EQ347109
RECORD_TITLE: Norlidocaine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0a4i-9300000000-3d19a93ce7cfee85a84e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.85
  53.0386 C4H5+ 1 53.0386 0.44
  58.0651 C3H8N+ 1 58.0651 0.07
  65.0386 C5H5+ 1 65.0386 0.21
  77.0386 C6H5+ 1 77.0386 -0.35
  79.0542 C6H7+ 1 79.0542 -0.21
  80.0494 C5H6N+ 1 80.0495 -0.32
  89.0386 C7H5+ 1 89.0386 -0.07
  90.0465 C7H6+ 1 90.0464 1.43
  91.0543 C7H7+ 1 91.0542 0.7
  95.0492 C6H7O+ 1 95.0491 0.2
  103.0541 C8H7+ 1 103.0542 -1.62
  105.0448 C6H5N2+ 1 105.0447 0.43
  106.0651 C7H8N+ 1 106.0651 0.14
  107.0491 C7H7O+ 1 107.0491 -0.2
  107.073 C7H9N+ 1 107.073 0.27
  117.0572 C8H7N+ 1 117.0573 -0.77
  118.0653 C8H8N+ 1 118.0651 1.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0151 984469.6875 70
  51.023 5159153.5 367
  53.0386 2702471.2 192
  58.0651 14015650 999
  63.0229 225581.6094 16
  64.0307 147856.8281 10
  65.0386 1759337.8 125
  77.0386 3141519.2 223
  79.0542 3946757.2 281
  80.0494 574750.7 40
  81.0337 149518.4375 10
  89.0386 2546413.2 181
  90.0465 1240916.6 88
  91.0543 2345808 167
  95.0492 6250749 445
  96.0443 213942.5156 15
  103.0541 716274.4 51
  105.0448 3897870.2 277
  106.0651 13778777 982
  107.0491 168269.8 11
  107.073 713576 50
  117.0572 298457.9 21
  118.0653 190880.4 13
//