ACCESSION: MSBNK-RIKEN_NPDepo-NGA04349
RECORD_TITLE: Ecdysterone 22-O-benzoate; 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$NAME: Ecdysterone 22-O-benzoate
CH$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$SPLASH: splash10-004i-0000009000-0b46b253ab0991b333d6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  582.9 1.71 1
  583.0 3.18 3
  583.1 4.84 4
  583.2 6.24 6
  583.3 6.55 6
  583.4 5.19 5
  583.5 2.76 2
  628.1 0.6 0
  628.2 1.58 1
  628.3 2.94 2
  628.4 4.75 4
  628.5 7.86 7
  628.6 13.77 13
  628.7 23.25 23
  628.8 35.79 35
  628.9 50.07 50
  629.0 64.64 64
  629.1 77.99 77
  629.2 89.0 88
  629.3 97.1 97
  629.4 100.0 99
  629.5 92.03 91
  629.6 69.28 69
  629.7 37.47 37
  629.8 10.3 10
  629.9 0.0 0
//