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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04350

Ecdysterone 22-O-benzoate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04350
RECORD_TITLE: Ecdysterone 22-O-benzoate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$NAME: Ecdysterone 22-O-benzoate
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C34H48O8
CH$EXACT_MASS: 584.7569
CH$SMILES: CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21?,23?,25?,26?,27?,28-,31+,32+,33+,34+/m0/s1
CH$LINK: INCHIKEY GHZYCHXISZLQFT-IKFSIKHDSA-N
CH$LINK: PUBCHEM CID:44663461

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$SPLASH: splash10-004i-0100009000-7214949137f22e8d3e97
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  120.2 0.11 0
  120.3 0.87 0
  120.4 3.18 3
  120.5 6.31 6
  120.6 9.47 9
  120.7 13.22 13
  120.8 18.3 18
  120.9 23.62 23
  121.0 26.39 26
  121.1 24.37 24
  121.2 17.73 17
  121.3 9.17 9
  121.4 2.4 2
  582.4 1.19 1
  582.5 2.19 2
  582.6 3.11 3
  582.7 3.93 3
  582.8 4.8 4
  582.9 5.58 5
  583.0 5.94 5
  583.1 5.81 5
  583.2 5.5 5
  583.3 5.17 5
  583.4 4.58 4
  583.5 3.48 3
  583.6 2.03 2
  628.2 0.0 0
  628.3 0.68 0
  628.4 3.83 3
  628.5 13.38 13
  628.6 28.19 28
  628.7 41.87 41
  628.8 49.92 49
  628.9 54.98 54
  629.0 63.46 63
  629.1 77.1 77
  629.2 91.01 90
  629.3 99.59 99
  629.4 100.0 99
  629.5 89.65 89
  629.6 66.7 66
  629.7 36.06 36
  629.8 9.7 9
  629.9 0.0 0
//

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