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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03556

Alloside B; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03556
RECORD_TITLE: Alloside B; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0000020900-a1929ad189bbbd2d1e77
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  160.3 2.12 2
  160.4 3.05 3
  160.5 3.94 3
  160.6 4.29 4
  160.7 3.77 3
  160.8 2.62 2
  594.4 2.11 2
  594.5 3.39 3
  594.6 5.72 5
  594.7 9.74 9
  594.8 15.52 15
  594.9 21.89 21
  595.0 26.29 26
  595.1 26.34 26
  595.2 22.84 22
  595.3 19.58 19
  595.4 18.54 18
  595.5 17.91 17
  595.6 13.77 13
  595.7 7.46 7
  595.8 2.91 2
  756.1 1.51 1
  756.2 2.33 2
  756.3 3.9 3
  756.4 6.63 6
  756.5 10.37 10
  756.6 15.53 15
  756.7 24.62 24
  756.8 39.41 39
  756.9 56.14 56
  757.0 68.38 68
  757.1 75.33 75
  757.2 82.28 82
  757.3 92.17 92
  757.4 99.95 99
  757.5 96.12 96
  757.6 75.25 75
  757.7 42.92 42
  757.8 13.9 13
  757.9 0.95 0
  802.4 2.5 2
  802.5 3.6 3
  802.6 4.8 4
  802.7 5.69 5
  802.8 5.84 5
  802.9 5.24 5
  803.0 4.6 4
  803.1 4.79 4
  803.2 5.96 5
  803.3 7.39 7
  803.4 8.12 8
  803.5 7.5 7
  803.6 5.52 5
  803.7 2.96 2
//

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