MassBank Record: WA000527

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Acetylsalicylic acid; LC-ESI-Q; MS; NEG; 60 V, 90 V
Mass Spectrum
Chemical Structure
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ACCESSION: WA000527
RECORD_TITLE: Acetylsalicylic acid; LC-ESI-Q; MS; NEG; 60 V, 90 V
DATE: 2016.01.19 (2007.08.01, 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Acetylsaliycilic acid CH$NAME: Acetylsalicylic 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: CAS 50-78-2 CH$LINK: INCHIKEY BSYNRYMUTXBXSQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5020108
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: RETENTION_TIME 12.900 min AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0006-9000000000-afe34149c86ef00cd97d PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 75 16 16 91 106 106 92 67 67 93 999 999 94 67 67 137 24 24 //