MassBank Record: MSBNK-Waters-WA002392
ACCESSION: MSBNK-Waters-WA002392
RECORD_TITLE: Beclomethasone dipropionate; LC-ESI-Q; MS; POS; 15 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 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0000090000-7cc1618af4717e1898a7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
115 31 31
284 51 51
301 110 110
302 12 12
319 27 27
357 12 12
393 20 20
399 16 16
411 63 63
412 16 16
429 20 20
447 12 12
485 31 31
503 165 165
504 51 51
505 63 63
506 16 16
521 999 999
522 223 223
523 388 388
524 86 86
525 12 12
538 16 16
567 51 51
//