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MassBank Record: WA001859

Adrenalone; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: WA001859
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Adrenalone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.07389
CH$SMILES: CNCC(=O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
CH$LINK: CAS 99-45-6
CH$LINK: INCHIKEY PZMVOUYYNKPMSI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5048710

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.550 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

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

PK$SPLASH: splash10-014i-0900000000-b86ce6d047d783b1ab01
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  103 12 12
  105 35 35
  117 94 94
  118 999 999
  119 74 74
  121 16 16
  123 184 184
  128 24 24
  129 12 12
  133 12 12
  146 372 372
  147 39 39
  149 106 106
  163 16 16
  164 16 16
  182 39 39
//

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