MassBank Record: SM862001



 Tetracain; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM862001
RECORD_TITLE: Tetracain; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8620

CH$NAME: Tetracain CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H24N2O2 CH$EXACT_MASS: 264.18378 CH$SMILES: CCCCNc1ccc(cc1)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$LINK: CHEMSPIDER 5218
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.396 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 265.1907 MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-2910000000-a6e7d7e502323aaae4e8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.63 70.0652 C4H8N+ 1 70.0651 0.62 72.0808 C4H10N+ 1 72.0808 0.66 92.0494 C6H6N+ 1 92.0495 -0.32 105.057 C7H7N+ 1 105.0573 -2.91 106.0651 C7H8N+ 1 106.0651 0.22 120.0444 C7H6NO+ 1 120.0444 0 148.112 C10H14N+ 1 148.1121 -0.4 176.107 C11H14NO+ 1 176.107 0.04 220.1332 C13H18NO2+ 1 220.1332 -0.06 265.1911 C15H25N2O2+ 1 265.1911 0.09 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0386 302362.7 1 70.0652 1916568.2 7 72.0808 70591752 269 92.0494 2404414.2 9 105.057 754701.3 2 106.0651 1005404.6 3 120.0444 3404932.8 12 148.112 1036815.9 3 176.107 262150896 999 220.1332 19049534 72 265.1911 34461636 131 //