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MassBank Record: MSBNK-Waters-WA000528

Acetylsalicylic acid; LC-ESI-Q; MS; NEG; 45 V

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

ACCESSION: MSBNK-Waters-WA000528
RECORD_TITLE: Acetylsalicylic acid; LC-ESI-Q; MS; NEG; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0006-9300000000-0a6b0df68710626b84f9
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  93 999 999
  94 59 59
  135 63 63
  137 302 302
  138 20 20
  179 20 20
//

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