ACCESSION: MSBNK-RIKEN_NPDepo-NGA04393
RECORD_TITLE: Crustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: Crustecdysone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₇
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 5289-74-7
CH$LINK: CHEMSPIDER 4573597
CH$LINK: INCHIKEY NKDFYOWSKOHCCO-YPVLXUMRSA-N
CH$LINK: COMPTOX DTXSID5040388
CH$LINK: PUBCHEM CID:5459840

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$SPLASH: splash10-004i-0503900000-5d7f92a076787c775786
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  82.6 1.66 1
  82.7 3.58 3
  82.8 6.51 6
  82.9 9.79 9
  83.0 11.75 11
  83.1 10.84 10
  83.2 7.28 7
  83.3 3.21 3
  114.4 1.65 1
  114.5 3.32 3
  114.6 4.91 4
  114.7 5.1 5
  114.8 3.6 3
  158.1 0.3 0
  158.2 1.33 1
  158.3 5.0 4
  158.4 10.13 10
  158.5 12.94 12
  158.6 12.51 12
  158.7 13.81 13
  158.8 26.3 26
  158.9 50.25 50
  159.0 73.81 73
  159.1 82.6 82
  159.2 72.35 72
  159.3 50.5 50
  159.4 27.72 27
  159.5 13.0 12
  159.6 3.23 3
  282.8 1.95 1
  282.9 3.32 3
  283.0 4.87 4
  283.1 5.61 5
  283.2 4.71 4
  283.3 2.65 2
  300.8 1.08 1
  300.9 2.57 2
  301.0 5.34 5
  301.1 7.47 7
  301.2 7.17 7
  301.3 4.84 4
  301.4 2.37 2
  318.5 0.75 0
  318.6 4.48 4
  318.7 13.36 13
  318.8 24.72 24
  318.9 33.22 33
  319.0 36.05 36
  319.1 35.74 35
  319.2 35.38 35
  319.3 33.49 33
  319.4 26.54 26
  319.5 15.28 15
  319.6 5.17 5
  319.7 0.4 0
  442.6 1.75 1
  442.7 3.3 3
  442.8 4.75 4
  442.9 4.86 4
  443.0 3.46 3
  460.9 1.44 1
  461.0 3.4 3
  461.1 5.79 5
  461.2 6.94 6
  461.3 5.92 5
  461.4 3.63 3
  478.3 1.07 1
  478.4 4.44 4
  478.5 10.16 10
  478.6 19.57 19
  478.7 32.02 31
  478.8 44.16 44
  478.9 52.06 52
  479.0 57.76 57
  479.1 68.4 68
  479.2 85.57 85
  479.3 99.92 99
  479.4 99.03 98
  479.5 78.62 78
  479.6 46.27 46
  479.7 16.16 16
  479.8 1.06 1
//