MassBank Record: SM862301



 Benzocaine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM862301
RECORD_TITLE: Benzocaine; 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 8623

CH$NAME: Benzocaine CH$NAME: Benzocain CH$NAME: ethyl 4-aminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H11NO2 CH$EXACT_MASS: 165.07898 CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 CH$LINK: CAS 94-09-7 CH$LINK: CHEBI 116735 CH$LINK: KEGG D00552 CH$LINK: PUBCHEM CID:2337 CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13854242
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 7.774 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 325.1706 MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 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$SPLASH: splash10-000i-2900000000-2132ea2de3c0db3e47fa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.69 65.0385 C5H5+ 1 65.0386 -0.43 67.0542 C5H7+ 1 67.0542 -0.18 77.0385 C6H5+ 1 77.0386 -0.37 92.0494 C6H6N+ 1 92.0495 -0.49 93.0573 C6H7N+ 1 93.0573 -0.42 94.0651 C6H8N+ 1 94.0651 -0.26 95.0491 C6H7O+ 1 95.0491 -0.29 105.0447 C6H5N2+ 1 105.0447 -0.34 120.0444 C7H6NO+ 1 120.0444 -0.07 122.0965 C8H12N+ 1 122.0964 0.2 138.0549 C7H8NO2+ 1 138.055 -0.54 166.0863 C9H12NO2+ 1 166.0863 -0.03 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 53.0388 362785.3 3 65.0385 408980 3 67.0542 160027.4 1 77.0385 1189630.2 9 92.0494 1160516.8 9 93.0573 1017148 8 94.0651 58986472 490 95.0491 2178620.5 18 105.0447 636989.8 5 120.0444 58594304 486 122.0965 275851.9 2 138.0549 120243232 999 166.0863 18732252 155 //