ACCESSION: MSBNK-Athens_Univ-AU272206
RECORD_TITLE: Tetracaine; LC-ESI-QTOF; MS2; CE: Ramp 20.3-30.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.3-30.5 eV
AC$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 6.298 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$FOCUSED_ION: BASE_PEAK 265.1918
MS$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$SPLASH: splash10-00b9-6910000000-2ea6b6b7dc77cf1cf315
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0646 C4H8N+ 1 70.0651 -7.82
  72.0805 C4H10N+ 1 72.0808 -3.64
  73.0836 C3[13]CH10N+ 1 73.0847 -14.38
  92.0497 C6H6N+ 1 92.0495 2.49
  120.0443 C7H6NO+ 1 120.0444 -1.1
  148.1116 C10H14N+ 1 148.1121 -3.4
  176.1072 C11H14NO+ 1 176.107 1.13
  178.1124 C10H14N2O+ 1 178.1101 12.85
  220.1333 C13H18NO2+ 1 220.1332 0.41
  221.1362 C12[13]CH18NO2+ 1 221.1371 -4.06
  265.1913 C15H25N2O2+ 1 265.1911 1.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0646 14564 11
  72.0805 904368 703
  73.0836 30024 23
  92.0497 19280 14
  120.0443 26856 20
  148.1116 8652 6
  176.1072 1284120 999
  178.1124 15192 11
  220.1333 187904 146
  221.1362 25648 19
  265.1913 8264 6
//