ACCESSION: MSBNK-RIKEN_NPDepo-NGA04351
RECORD_TITLE: Ecdysterone 22-O-benzoate; 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$NAME: Ecdysterone 22-O-benzoate
CH$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$SPLASH: splash10-00fr-0900017000-39e7e1d41534fedd628a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  120.3 0.58 0
  120.4 3.42 3
  120.5 17.18 17
  120.6 38.21 38
  120.7 56.85 56
  120.8 66.94 66
  120.9 74.26 74
  121.0 87.07 86
  121.1 100.0 99
  121.2 96.04 95
  121.3 67.71 67
  121.4 29.08 29
  121.5 2.66 2
  460.7 1.01 1
  460.8 2.57 2
  460.9 4.91 4
  461.0 6.79 6
  461.1 6.67 6
  461.2 4.44 4
  461.3 1.79 1
  582.5 0.17 0
  582.6 1.49 1
  582.7 4.96 4
  582.8 9.97 9
  582.9 14.44 14
  583.0 16.31 16
  583.1 14.85 14
  583.2 11.01 10
  583.3 6.93 6
  583.4 3.57 3
  628.3 1.21 1
  628.4 2.76 2
  628.5 4.61 4
  628.6 7.26 7
  628.7 12.2 12
  628.8 23.28 23
  628.9 42.48 42
  629.0 63.51 63
  629.1 75.04 74
  629.2 74.16 74
  629.3 68.98 68
  629.4 63.48 63
  629.5 50.88 50
  629.6 28.27 28
  629.7 6.28 6
  629.8 0.0 0
//