ACCESSION: MSBNK-Waters-WA002482
RECORD_TITLE: Salmeterol; 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$NAME: Salmeterol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₇NO₄
CH$EXACT_MASS: 415.27226
CH$SMILES: C(CCCCNCC(O)c(c2)cc(CO)c(O)c2)COCCCCc(c1)cccc1
CH$IUPAC: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
CH$LINK: CAS 89365-50-4
CH$LINK: INCHIKEY GIIZNNXWQWCKIB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023571

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 15.150 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$SPLASH: splash10-001j-0149100000-d8534a3e523052786f78
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  112 24 24
  131 43 43
  133 55 55
  135 47 47
  142 16 16
  145 27 27
  148 31 31
  150 16 16
  151 16 16
  162 16 16
  164 16 16
  213 12 12
  230 78 78
  232 729 729
  233 94 94
  248 141 141
  249 16 16
  250 16 16
  262 16 16
  380 999 999
  381 239 239
  382 35 35
  398 909 909
  399 215 215
  400 27 27
  416 313 313
  417 74 74
  418 12 12
  438 59 59
  439 16 16
  454 12 12
//