ACCESSION: MSBNK-Keio_Univ-KO002449
RECORD_TITLE: Benzocaine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00du-5900000000-54757e57c91d3eaa1976
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  28.900 9901.0 1
  41.000 29703.0 1
  44.900 198020.0 4
  57.000 94059.5 2
  59.000 935644.5 17
  62.700 14851.5 1
  71.300 24752.5 1
  73.100 20113881.5 373
  74.800 54455.5 1
  77.000 826733.5 15
  80.900 19802.0 1
  84.400 69307.0 1
  87.200 198020.0 4
  89.200 450495.5 8
  92.000 366337.0 7
  93.200 306931.0 6
  94.100 32643597.0 605
  95.400 24752.5 1
  98.800 79208.0 1
  100.900 54455.5 1
  102.100 24752.5 1
  102.800 29703.0 1
  104.700 54455.5 1
  105.900 44554.5 1
  107.000 574258.0 11
  117.300 207921.0 4
  120.200 37772315.0 700
  121.200 69307.0 1
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  134.500 19802.0 1
  138.200 53876291.5 999
  149.000 534654.0 10
  166.100 2975250.5 55
//