ACCESSION: MSBNK-Waters-WA001860
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Adrenalone
CH$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 45 V

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

PK$SPLASH: splash10-0002-0900000000-038c3141ad51e704c6f7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  100 16 16
  118 376 376
  119 16 16
  123 90 90
  133 27 27
  146 999 999
  147 98 98
  149 55 55
  164 176 176
  165 12 12
  182 27 27
//