ACCESSION: MSBNK-RIKEN_NPDepo-NGA03553
RECORD_TITLE: Alloside B; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Alloside B
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₉H₆₆O₁₄
CH$EXACT_MASS: 758.9525
CH$SMILES: CC(C)CCC(O)[C@@H](C)C1C(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)CC2C3CC=C4C[C@@H](O)CC(O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)[C@]4(C)C3CC[C@@]21C
CH$IUPAC: InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3/t18-,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30-,31-,32?,33?,34?,35?,36-,37+,38+,39+/m1/s1
CH$LINK: CAS 142735-55-5
CH$LINK: CHEMSPIDER 2331841
CH$LINK: INCHIKEY JPJDIOVDAAVUNF-JCBACFEVSA-N

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0udi-0000000090-e9a32348b92f4b03c120
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  757.1 2.11 2
  757.2 3.25 3
  757.3 4.46 4
  757.4 4.9 4
  757.5 4.23 4
  757.6 2.86 2
  757.7 1.49 1
  802.0 1.32 1
  802.1 2.06 2
  802.2 2.76 2
  802.3 3.74 3
  802.4 5.92 5
  802.5 10.69 10
  802.6 19.24 19
  802.7 31.19 31
  802.8 44.15 44
  802.9 56.16 56
  803.0 67.57 67
  803.1 78.94 78
  803.2 88.96 88
  803.3 96.16 96
  803.4 100.0 99
  803.5 97.52 97
  803.6 83.05 82
  803.7 55.8 55
  803.8 25.14 25
  803.9 4.22 4
  804.0 0.01 0
//