ACCESSION: MSBNK-Athens_Univ-AU272205
RECORD_TITLE: Tetracaine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.275 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$SPLASH: splash10-004i-0900000000-17f6ae57fec4563d6578
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0563 C8H7N+ 1 117.0573 -8.56
  118.0643 C8H8N+ 1 118.0651 -7.06
  119.0711 C8H9N+ 1 119.073 -15.35
  120.0436 C7H6NO+ 1 120.0444 -6.17
  121.047 C6[13]CH6NO+ 1 121.0483 -10.9
  131.0846 C10H11+ 2 131.0855 -6.71
  132.0797 C9H10N+ 1 132.0808 -8.01
  133.0872 C9H11N+ 1 133.0886 -10.49
  148.1108 C10H14N+ 1 148.1121 -8.83
  176.106 C11H14NO+ 1 176.107 -5.77
  177.1091 C10[13]CH14NO+ 1 177.1109 -10.06
  178.1113 C9[13]C2H14NO+ 1 178.1142 -16.32
  194.0822 C13H10N2+ 1 194.0838 -8.67
  195.0896 C13H11N2+ 1 195.0917 -10.75
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  117.0563 4268 8
  118.0643 32232 61
  119.0711 7352 14
  120.0436 135760 258
  121.047 9428 17
  131.0846 2716 5
  132.0797 13684 26
  133.0872 11340 21
  148.1108 17800 33
  176.106 524360 999
  177.1091 54508 103
  178.1113 3380 6
  194.0822 2716 5
  195.0896 4008 7
//