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MassBank Record: MSBNK-RIKEN_NPDepo-NGA01708

Ecdysterone 22-O-benzoate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA01708
RECORD_TITLE: Ecdysterone 22-O-benzoate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014r-0000290000-9359f4ddbfef768a4c3e
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  302.6 2.18 2
  302.7 3.39 3
  302.8 4.5 4
  302.9 5.75 5
  303.0 7.39 7
  303.1 8.96 8
  303.2 9.38 9
  303.3 8.03 8
  303.4 5.38 5
  303.5 2.63 2
  408.6 1.77 1
  408.7 3.31 3
  408.8 5.14 5
  408.9 7.05 7
  409.0 9.04 9
  409.1 11.07 11
  409.2 12.58 12
  409.3 12.48 12
  409.4 10.01 9
  409.5 5.85 5
  409.6 1.95 1
  426.7 2.36 2
  426.8 4.36 4
  426.9 7.98 7
  427.0 12.81 12
  427.1 17.39 17
  427.2 20.07 20
  427.3 19.95 19
  427.4 16.97 16
  427.5 11.8 11
  427.6 6.05 6
  427.7 1.71 1
  444.5 1.62 1
  444.6 2.83 2
  444.7 4.17 4
  444.8 6.49 6
  444.9 11.26 11
  445.0 18.62 18
  445.1 26.2 26
  445.2 31.06 31
  445.3 32.13 32
  445.4 29.62 29
  445.5 23.46 23
  445.6 14.4 14
  445.7 5.49 5
  445.8 0.43 0
  530.8 2.16 2
  530.9 4.45 4
  531.0 7.81 7
  531.1 10.73 10
  531.2 11.56 11
  531.3 10.04 10
  531.4 7.18 7
  531.5 4.15 4
  531.6 1.66 1
  548.6 2.61 2
  548.7 3.6 3
  548.8 5.43 5
  548.9 8.65 8
  549.0 12.8 12
  549.1 17.19 17
  549.2 21.5 21
  549.3 24.66 24
  549.4 23.97 23
  549.5 17.77 17
  549.6 8.64 8
  549.7 1.59 1
  566.3 0.92 0
  566.4 2.18 2
  566.5 4.75 4
  566.6 8.51 8
  566.7 13.64 13
  566.8 22.6 22
  566.9 38.72 38
  567.0 60.77 60
  567.1 81.37 81
  567.2 94.15 94
  567.3 99.78 99
  567.4 100.0 99
  567.5 90.06 89
  567.6 65.04 64
  567.7 31.88 31
  567.8 6.29 6
  567.9 0.0 0
  584.3 1.3 1
  584.4 2.79 2
  584.5 5.09 5
  584.6 8.14 8
  584.7 12.72 12
  584.8 21.21 21
  584.9 35.62 35
  585.0 54.79 54
  585.1 74.42 74
  585.2 89.9 89
  585.3 98.08 97
  585.4 96.46 96
  585.5 82.88 82
  585.6 58.29 58
  585.7 29.74 29
  585.8 7.64 7
  585.9 0.0 0
//

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