ACCESSION: MSBNK-RIKEN_NPDepo-NGA03555
RECORD_TITLE: Alloside B; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0zfr-0000000790-986aaf0b5f0666df478e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  756.2 1.47 1
  756.3 2.55 2
  756.4 5.28 5
  756.5 11.57 11
  756.6 22.26 22
  756.7 34.83 34
  756.8 44.5 44
  756.9 48.56 48
  757.0 49.75 49
  757.1 54.45 54
  757.2 66.85 66
  757.3 84.6 84
  757.4 99.13 99
  757.5 99.99 99
  757.6 82.03 81
  757.7 51.02 50
  757.8 20.88 20
  757.9 5.62 5
  758.0 0.59 0
  802.4 2.47 2
  802.5 4.44 4
  802.6 10.75 10
  802.7 25.78 25
  802.8 49.69 49
  802.9 74.57 74
  803.0 90.26 90
  803.1 94.56 94
  803.2 94.42 94
  803.3 96.41 96
  803.4 98.63 98
  803.5 93.27 93
  803.6 75.41 75
  803.7 48.52 48
  803.8 22.19 22
  803.9 5.41 5
//