MassBank Record: PS101902

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Entericin, 2-Acetoxybenzoic acid, Acetosalic acid, Rhonal, Acetonyl, Salicylic acid acetate, Acetophen, Acenterine, Endydol, Colfarit, Caprin, O-Acetylsalicylic acid, Empirin, Acetisal, Neuronika, Novid, Salacetin, Acetylsalicylic acid, ASA, Saletin, Acylpyrin, Asteric, Polopiryna, Acetylin, Acetylsalicylate, Aceticyl, Delgesic, Helicon, Globoid, Kapsazal, Salcetogen, Acetosal, 2-Acetoxybenzenecarboxylic acid, Medisyl, Acetol, Enterosarine, Ecotrin, Acetylsal, Idragin, Aspirdrops, Measurin, Solpyron, Aspirin, Micristin, Angettes, Benaspir; LC-ESI-QQ; MS2

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

ACCESSION: PS101902
RECORD_TITLE: Entericin, 2-Acetoxybenzoic acid, Acetosalic acid, Rhonal, Acetonyl, Salicylic acid acetate, Acetophen, Acenterine, Endydol, Colfarit, Caprin, O-Acetylsalicylic acid, Empirin, Acetisal, Neuronika, Novid, Salacetin, Acetylsalicylic acid, ASA, Saletin, Acylpyrin, Asteric, Polopiryna, Acetylin, Acetylsalicylate, Aceticyl, Delgesic, Helicon, Globoid, Kapsazal, Salcetogen, Acetosal, 2-Acetoxybenzenecarboxylic acid, Medisyl, Acetol, Enterosarine, Ecotrin, Acetylsal, Idragin, Aspirdrops, Measurin, Solpyron, Aspirin, Micristin, Angettes, Benaspir; 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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID N0077
COMMENT: Source compound SIGMA, A5376.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: Acetylsalicylic acid
CH$NAME: aspirin
CH$NAME: Entericin
CH$NAME: 2-Acetoxybenzoic acid
CH$NAME: Acetosalic acid
CH$NAME: Rhonal
CH$NAME: Acetonyl
CH$NAME: Salicylic acid acetate
CH$NAME: Acetophen
CH$NAME: Acenterine
CH$NAME: Endydol
CH$NAME: Colfarit
CH$NAME: Caprin
CH$NAME: O-Acetylsalicylic acid
CH$NAME: Empirin
CH$NAME: Acetisal
CH$NAME: Neuronika
CH$NAME: Novid
CH$NAME: Salacetin
CH$NAME: ASA
CH$NAME: Saletin
CH$NAME: Acylpyrin
CH$NAME: Asteric
CH$NAME: Polopiryna
CH$NAME: Acetylin
CH$NAME: Acetylsalicylate
CH$NAME: Aceticyl
CH$NAME: Delgesic
CH$NAME: Helicon
CH$NAME: Globoid
CH$NAME: Kapsazal
CH$NAME: Salcetogen
CH$NAME: Acetosal
CH$NAME: 2-Acetoxybenzenecarboxylic acid
CH$NAME: Medisyl
CH$NAME: Acetol
CH$NAME: Enterosarine
CH$NAME: Ecotrin
CH$NAME: Acetylsal
CH$NAME: Idragin
CH$NAME: Aspirdrops
CH$NAME: Measurin
CH$NAME: Solpyron
CH$NAME: Micristin
CH$NAME: Angettes
CH$NAME: Benaspir
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Salicylic acid
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.1589999999999918145476840436458587646484375
CH$SMILES: CC(=O)OC1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
CH$LINK: CAS 50-78-2
CH$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N
CH$LINK: KEGG C01405
CH$LINK: PUBCHEM CID:2244

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 181.12

PK$SPLASH: splash10-0002-9000000000-e5837555ecff4ecf9652
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  99.0 110378.0 999
//