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MassBank Record: WA001156

Budesonide; LC-ESI-Q; MS; NEG; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001156
RECORD_TITLE: Budesonide; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Budesonide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H34O6
CH$EXACT_MASS: 430.23554
CH$SMILES: C(C31[H])(O)CC(C4(C(=O)CO)5)(C(CC4OC(CCC)O5)(C1([H])CCC(C3(C)2)=CC(=O)C=C2)[H])C
CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
CH$LINK: CAS 51333-22-3
CH$LINK: INCHIKEY VOVIALXJUBGFJZ-KWVAZRHASA-N
CH$LINK: COMPTOX DTXSID8020202

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 17.000 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$SPLASH: splash10-004i-0000900000-7aeb752b373485d66a4d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  112 8 8
  123 8 8
  127 12 12
  136 8 8
  144 8 8
  167 8 8
  179 8 8
  191 16 16
  237 8 8
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  314 8 8
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  357 35 35
  376 8 8
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  390 8 8
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  459 8 8
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  465 59 59
  466 20 20
  475 999 999
  476 306 306
  477 63 63
  489 8 8
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  536 8 8
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  569 8 8
  623 8 8
  637 8 8
  644 8 8
//

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