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MassBank Record: WA001861

Adrenalone; LC-ESI-Q; MS; POS; 30 V

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

ACCESSION: WA001861
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-01pk-0900000000-ec552265e18fd38282d2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  100 20 20
  118 16 16
  122 16 16
  123 20 20
  130 16 16
  133 16 16
  146 999 999
  147 82 82
  164 960 960
  165 74 74
  182 584 584
  183 43 43
//

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