ACCESSION: MSBNK-Waters-WA002523
RECORD_TITLE: Proscillaridin; LC-ESI-Q; MS; POS; 60 V, 75 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 60 V, 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-001i-0412090000-b16f38104addb2e2b583
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  105 20 20
  107 35 35
  109 20 20
  111 16 16
  112 12 12
  119 12 12
  121 20 20
  122 118 118
  123 16 16
  129 90 90
  131 39 39
  133 20 20
  135 24 24
  145 24 24
  147 63 63
  149 16 16
  157 16 16
  159 31 31
  161 39 39
  171 12 12
  173 20 20
  175 59 59
  177 12 12
  183 12 12
  199 27 27
  213 24 24
  215 27 27
  227 12 12
  241 20 20
  253 59 59
  255 12 12
  269 20 20
  283 16 16
  287 24 24
  321 24 24
  339 20 20
  349 192 192
  350 27 27
  367 208 208
  368 39 39
  513 20 20
  531 999 999
  532 341 341
  533 47 47
  553 20 20
  569 78 78
  570 16 16
  571 12 12
  572 67 67
  573 24 24
  594 16 16
//