ACCESSION: MSBNK-Athens_Univ-AU272201
RECORD_TITLE: Tetracaine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.286 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$FOCUSED_ION: BASE_PEAK 265.1917
MS$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$SPLASH: splash10-016r-0790000000-852f00737bc4e511d76e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.1064 C11H14NO+ 1 176.107 -3.53
  177.1094 C10[13]CH14NO+ 1 177.1109 -8.17
  178.1119 C9[13]C2H14NO+ 1 178.1142 -13.21
  220.1327 C13H18NO2+ 1 220.1332 -2.46
  221.1358 C12[13]CH18NO2+ 1 221.1371 -6.08
  265.1914 C15H25N2O2+ 1 265.1911 1.37
  266.1941 C14[13]CH25N2O2+ 1 266.195 -3.28
  267.1965 C13[13]C2H25N2O2+ 1 267.1983 -6.64
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  176.1064 2333928 952
  177.1094 290148 118
  178.1119 14364 5
  220.1327 132700 54
  221.1358 19664 8
  265.1914 2449064 999
  266.1941 448656 183
  267.1965 33800 13
//