ACCESSION: MSBNK-Waters-WA002525
RECORD_TITLE: Proscillaridin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Proscillaridin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₂O₈
CH$EXACT_MASS: 530.28797
CH$SMILES: OC(C(O)1)C(OC(OC(C6)C=C(C5)C(C)(C6)C(C4)([H])C([H])(C5)C(C(C)(C4)2)(CCC2C(C=3)=COC(C3)=O)O)C1O)C
CH$IUPAC: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
CH$LINK: CAS 466-06-8
CH$LINK: INCHIKEY MYEJFUXQJGHEQK-ALRJYLEOSA-N
CH$LINK: COMPTOX DTXSID5023532

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 15.050 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$SPLASH: splash10-001i-0000090000-300a5109cb44ecd83a5a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  114 12 12
  243 12 12
  367 24 24
  385 12 12
  531 999 999
  532 223 223
  533 74 74
  548 118 118
  549 35 35
  550 12 12
  569 12 12
  572 67 67
  573 16 16
  591 16 16
//