MassBank Record: MSBNK-Waters-WA002393
ACCESSION: MSBNK-Waters-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
//