ACCESSION: MSBNK-Waters-WA001778
RECORD_TITLE: Bumetanide; 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$NAME: Bumetanide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₀N₂O₅S
CH$EXACT_MASS: 364.10929
CH$SMILES: CCCCNc(c1)c(Oc(c2)cccc2)c(cc(C(O)=O)1)S(N)(=O)=O
CH$IUPAC: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
CH$LINK: CAS 28395-03-1
CH$LINK: INCHIKEY MAEIEVLCKWDQJH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5022699

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 16.710 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$SPLASH: splash10-03di-0009000000-759d6ef4ebb9bc802fc7
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  106 8 8
  115 12 12
  126 8 8
  138 12 12
  151 8 8
  158 12 12
  162 8 8
  169 12 12
  170 8 8
  184 8 8
  185 8 8
  192 8 8
  201 12 12
  207 12 12
  226 12 12
  229 8 8
  244 8 8
  255 8 8
  257 8 8
  261 8 8
  292 8 8
  297 8 8
  304 12 12
  319 20 20
  321 12 12
  323 8 8
  337 8 8
  339 8 8
  343 8 8
  349 12 12
  352 8 8
  354 8 8
  357 12 12
  359 8 8
  363 999 999
  364 184 184
  365 39 39
  368 8 8
  373 8 8
  379 8 8
  397 8 8
  399 8 8
  411 8 8
  431 27 27
  437 8 8
  444 8 8
  447 8 8
  448 8 8
  452 8 8
  461 8 8
  463 8 8
  466 8 8
  469 12 12
  471 8 8
  484 8 8
  489 8 8
  496 12 12
  503 12 12
  526 12 12
  529 8 8
  530 8 8
  533 8 8
  537 8 8
  546 8 8
  552 8 8
  555 8 8
  557 8 8
  567 8 8
  572 8 8
  573 8 8
  596 8 8
  597 8 8
  599 8 8
  604 8 8
  606 8 8
  612 8 8
  614 8 8
  619 8 8
  632 12 12
  633 8 8
  637 8 8
  640 8 8
  644 16 16
//