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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003149

ACETYL SALYCYLIC ACID; CI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003149
RECORD_TITLE: ACETYL SALYCYLIC ACID; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIZUMI H, FAC. OF PHARMACY, MEIJO UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ACETYL SALYCYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.04226
CH$SMILES: CC(=O)Oc(c1)c(ccc1)C(O)=O
CH$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$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020108

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-00di-0900000000-113943b65024522c1712
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121 99.99 999
  122 8 80
  138 4 40
  139 8 80
  163 34 340
  164 4 40
  179 2 20
  181 17 170
  182 2 20
//

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