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MassBank Record: KO002452

Benzocaine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002452
RECORD_TITLE: Benzocaine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B011

CH$NAME: Benzocaine
CH$NAME: Ethyl aminobenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.07898
CH$SMILES: CCOC(=O)c(c1)ccc(N)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$LINK: KEGG C07527
CH$LINK: NIKKAJI J4.690F
CH$LINK: PUBCHEM SID:9730
CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021804

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00ou-9000000000-d7f7622c3a270c5ffcbb
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  28.900 14851.5 2
  41.000 108911.0 11
  45.200 455446.0 47
  51.100 485149.0 50
  65.200 6995056.5 723
  65.900 519802.5 54
  67.100 306931.0 32
  73.300 99010.0 10
  77.100 9668326.5 999
  78.300 34653.5 4
  85.300 24752.5 3
  91.100 29703.0 3
  92.100 4589113.5 474
  93.000 1707922.5 176
  94.200 490099.5 51
  95.000 475248.0 49
  105.900 9901.0 1
  110.400 108911.0 11
  120.200 930694.0 96
//

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