ACCESSION: MSBNK-Waters-WA001858
RECORD_TITLE: Adrenalone; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-014i-0900000000-fd0c36d7c4f6b14c92eb
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  101 12 12
  103 157 157
  105 102 102
  106 20 20
  110 20 20
  116 27 27
  117 670 670
  118 999 999
  119 106 106
  120 31 31
  121 27 27
  123 137 137
  128 35 35
  129 20 20
  131 16 16
  132 16 16
  146 90 90
  147 20 20
  149 90 90
  182 94 94
//