ACCESSION: MSBNK-RIKEN_NPDepo-NGA01707
RECORD_TITLE: Ecdysterone 22-O-benzoate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0001790000-834e222e6a6ed694f8d5
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  246.5 1.12 1
  246.6 2.63 2
  246.7 4.44 4
  246.8 5.72 5
  246.9 6.12 6
  247.0 6.25 6
  247.1 6.76 6
  247.2 7.12 7
  247.3 6.07 6
  247.4 3.55 3
  302.6 0.95 0
  302.7 2.14 2
  302.8 4.91 4
  302.9 9.68 9
  303.0 15.75 15
  303.1 21.28 21
  303.2 24.24 24
  303.3 23.26 23
  303.4 18.19 18
  303.5 10.64 10
  303.6 3.64 3
  352.7 2.38 2
  352.8 3.97 3
  352.9 5.43 5
  353.0 6.7 6
  353.1 7.99 7
  353.2 9.21 9
  353.3 9.57 9
  353.4 8.17 8
  353.5 5.17 5
  353.6 2.0 1
  370.6 1.46 1
  370.7 2.7 2
  370.8 4.68 4
  370.9 6.42 6
  371.0 6.91 6
  371.1 6.33 6
  371.2 5.68 5
  371.3 5.22 5
  371.4 4.34 4
  371.5 2.81 2
  390.9 2.5 2
  391.0 4.0 3
  391.1 5.41 5
  391.2 5.96 5
  391.3 5.17 5
  391.4 3.39 3
  408.6 2.41 2
  408.7 4.02 4
  408.8 7.17 7
  408.9 13.06 13
  409.0 21.96 21
  409.1 31.52 31
  409.2 38.05 38
  409.3 38.94 38
  409.4 33.21 33
  409.5 21.91 21
  409.6 9.21 9
  409.7 0.63 0
  426.5 1.55 1
  426.6 3.9 3
  426.7 8.55 8
  426.8 16.67 16
  426.9 27.66 27
  427.0 38.98 38
  427.1 49.0 48
  427.2 57.64 57
  427.3 62.93 62
  427.4 59.96 59
  427.5 46.07 46
  427.6 25.77 25
  427.7 8.03 8
  427.8 0.0 0
  444.5 1.51 1
  444.6 2.74 2
  444.7 5.42 5
  444.8 10.42 10
  444.9 18.86 18
  445.0 30.99 30
  445.1 43.88 43
  445.2 52.13 52
  445.3 52.56 52
  445.4 46.33 46
  445.5 35.58 35
  445.6 21.78 21
  445.7 8.25 8
  445.8 0.44 0
  530.8 3.05 3
  530.9 4.9 4
  531.0 7.76 7
  531.1 11.17 11
  531.2 14.2 14
  531.3 15.74 15
  531.4 14.7 14
  531.5 10.92 10
  531.6 5.8 5
  531.7 1.62 1
  548.5 0.85 0
  548.6 2.08 2
  548.7 4.41 4
  548.8 8.25 8
  548.9 14.17 14
  549.0 22.44 22
  549.1 31.85 31
  549.2 39.51 39
  549.3 42.65 42
  549.4 40.02 39
  549.5 31.86 31
  549.6 20.08 20
  549.7 8.57 8
  549.8 1.84 1
  566.4 2.19 2
  566.5 4.98 4
  566.6 9.78 9
  566.7 15.63 15
  566.8 23.39 23
  566.9 37.11 37
  567.0 58.91 58
  567.1 82.73 82
  567.2 98.01 97
  567.3 100.0 99
  567.4 91.5 91
  567.5 75.39 75
  567.6 52.17 52
  567.7 25.94 25
  567.8 5.54 5
  567.9 0.0 0
  584.5 1.2 1
  584.6 2.45 2
  584.7 4.55 4
  584.8 7.81 7
  584.9 12.02 12
  585.0 16.05 16
  585.1 19.01 18
  585.2 21.14 21
  585.3 22.69 22
  585.4 22.59 22
  585.5 19.17 19
  585.6 12.56 12
  585.7 5.44 5
  585.8 0.98 0
//