ACCESSION: MSBNK-Waters-WA002718
RECORD_TITLE: Isoprenaline; 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

CH$NAME: Isoprenaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₇NO₃
CH$EXACT_MASS: 211.12084
CH$SMILES: CC(C)NCC(O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
CH$LINK: CAS 7683-59-2
CH$LINK: INCHIKEY JWZZKOKVBUJMES-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023175

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 2.680 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$SPLASH: splash10-03di-0490000000-0f9e09b735c390413005
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  101 20 20
  109 20 20
  111 27 27
  113 51 51
  129 12 12
  140 16 16
  148 12 12
  155 27 27
  157 12 12
  191 12 12
  192 435 435
  193 35 35
  210 999 999
  211 141 141
  222 27 27
  224 16 16
  240 47 47
  246 31 31
  247 20 20
  248 12 12
  253 20 20
//