MassBank Record: MSBNK-Waters-WA001863

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

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ACCESSION: MSBNK-Waters-WA001863
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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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

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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 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

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

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PK$SPLASH: splash10-001i-0900000000-d9fb2eed35c8a06a7403
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  146 20 20
  152 12 12
  180 999 999
  181 47 47
//