ACCESSION: MSBNK-Waters-WA002481
RECORD_TITLE: Salmeterol; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-001i-0974000000-88dd8e43baa0d11292c8
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  100 20 20
  105 67 67
  107 27 27
  110 31 31
  112 55 55
  114 20 20
  117 16 16
  119 12 12
  121 157 157
  122 16 16
  124 12 12
  128 12 12
  131 235 235
  133 266 266
  135 349 349
  136 27 27
  143 12 12
  145 149 149
  146 20 20
  147 67 67
  148 204 204
  149 67 67
  150 129 129
  151 59 59
  157 12 12
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  160 51 51
  161 20 20
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  163 20 20
  164 78 78
  171 24 24
  173 20 20
  174 16 16
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  202 12 12
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  218 20 20
  230 317 317
  231 24 24
  232 999 999
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  249 43 43
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  380 697 697
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  382 24 24
  398 223 223
  399 59 59
  416 141 141
  417 27 27
  438 47 47
  439 12 12
  454 12 12
//