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MassBank Record: WA002393

Beclomethasone dipropionate; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: WA002393
RECORD_TITLE: Beclomethasone dipropionate; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Beclomethasone dipropionate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H37ClO7
CH$EXACT_MASS: 520.22278
CH$SMILES: C(C(OC(=O)CC)4C(=O)COC(=O)CC)(C3([H])CC(C)4)(CC(O)C(C23[H])(C(C=1CC2)(C=CC(=O)C1)C)Cl)C
CH$IUPAC: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
CH$LINK: CAS 5534-09-8
CH$LINK: INCHIKEY KUVIULQEHSCUHY-XYWKZLDCSA-N
CH$LINK: COMPTOX DTXSID3048730

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 19.800 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$SPLASH: splash10-014i-0090030000-fe9e9bc9d550e1e9b3a1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  196 12 12
  198 20 20
  265 999 999
  266 141 141
  267 63 63
  519 74 74
  520 24 24
  521 24 24
  531 59 59
  532 12 12
  533 12 12
  565 137 137
  566 39 39
  567 51 51
  568 16 16
//

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