MassBank Record: MSBNK-Waters-WA002388
ACCESSION: MSBNK-Waters-WA002388
RECORD_TITLE: Beclomethasone dipropionate; LC-ESI-Q; MS; POS; 75 V, 90 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00ds-0961000000-efe80b89ca0c4a078680
PK$NUM_PEAK: 199
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//
system version 2.2.6-SNAPSHOT