ACCESSION: MSBNK-Athens_Univ-AU272204
RECORD_TITLE: Tetracaine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2722

CH$NAME: Tetracaine
CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄N₂O₂
CH$EXACT_MASS: 264.1837780
CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C
CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
CH$LINK: CAS 94-24-6
CH$LINK: CHEBI 9468
CH$LINK: KEGG D00551
CH$LINK: PUBCHEM CID:5411
CH$LINK: INCHIKEY GKCBAIGFKIBETG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5218
CH$LINK: COMPTOX DTXSID1043883

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.243 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 265.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-b2e2f0c12c836edb1558
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0642 C8H8N+ 1 118.0651 -7.7
  120.0437 C7H6NO+ 1 120.0444 -5.76
  121.0467 C6[13]CH6NO+ 1 121.0483 -13.31
  133.0873 C9H11N+ 1 133.0886 -10.04
  148.1109 C10H14N+ 1 148.1121 -7.89
  176.1062 C11H14NO+ 1 176.107 -4.49
  177.1092 C10[13]CH14NO+ 1 177.1109 -9.84
  178.112 C9[13]C2H14NO+ 1 178.1142 -12.87
  220.1321 C13H18NO2+ 1 220.1332 -5.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  118.0642 21728 9
  120.0437 201772 87
  121.0467 14276 6
  133.0873 15812 6
  148.1109 49540 21
  176.1062 2297864 999
  177.1092 278260 120
  178.112 14988 6
  220.1321 43584 18
//