ACCESSION: MSBNK-Waters-WA000681
RECORD_TITLE: Salbutamol; 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$NAME: Salbutamol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₁NO₃
CH$EXACT_MASS: 239.15214
CH$SMILES: OCc(c1)c(O)ccc1C(O)CNC(C)(C)C
CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
CH$LINK: CAS 18559-94-9
CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021255

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 2.700 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$SPLASH: splash10-0g5a-0900000000-1243ce87da549d695e3d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  102 20 20
  103 940 940
  104 106 106
  105 435 435
  106 168 168
  107 243 243
  108 43 43
  109 47 47
  110 31 31
  111 8 8
  116 8 8
  117 313 313
  118 525 525
  119 184 184
  120 572 572
  121 999 999
  122 67 67
  128 24 24
  130 666 666
  131 235 235
  132 12 12
  133 705 705
  134 121 121
  135 106 106
  136 39 39
  137 8 8
  144 16 16
  146 110 110
  147 43 43
  148 838 838
  149 67 67
  150 8 8
  162 12 12
  166 47 47
  174 8 8
  191 8 8
  192 27 27
  193 8 8
  222 47 47
  223 12 12
  240 121 121
  241 16 16
  262 8 8
  321 8 8
  339 8 8
//