ACCESSION: MSBNK-RIKEN_ReSpect-PS017504
RECORD_TITLE: Americaine, Ethyl p-aminobenzoate, Anesthesin, Keloform, Amben ethyl ester, Parathesin, Anesthone, 4-Carbethoxyaniline, Anestezin, Topcaine, 4-Aminobenzoic acid ethyl ester, Norcain, Benzocaine solution , Orthesin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA-Aldrich, B7150.
COMMENT: PRIMe compound in-house ID 175
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Americaine
CH$NAME: Ethyl p-aminobenzoate
CH$NAME: Anesthesin
CH$NAME: Keloform
CH$NAME: Amben ethyl ester
CH$NAME: Parathesin
CH$NAME: Anesthone
CH$NAME: 4-Carbethoxyaniline
CH$NAME: Anestezin
CH$NAME: Topcaine
CH$NAME: 4-Aminobenzoic acid ethyl ester
CH$NAME: Norcain
CH$NAME: Benzocaine solution
CH$NAME: Orthesin
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Benzamidine
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.192
CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N
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: KEGG C07527
CH$LINK: PUBCHEM CID:2337
CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 166.17

PK$SPLASH: splash10-00p3-9300000000-f93dc0bac2aed2d4312c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  29.0 2089.0 34
  39.0 2583.0 43
  64.0 11946.0 197
  65.0 40004.0 659
  75.0 3894.0 64
  76.0 12770.0 210
  77.0 60617.0 999
  92.0 10951.0 180
  93.0 26635.0 439
  94.0 17582.0 290
  103.0 2167.0 36
  120.0 6362.0 105
  121.0 4158.0 69
  136.0 6584.0 109
  137.0 16284.0 268
  138.0 25845.0 426
  139.0 2053.0 34
  165.0 2658.0 44
  166.0 6088.0 100
//