ACCESSION: MSBNK-RIKEN_NPDepo-NGA02097
RECORD_TITLE: Crustecdysone; 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: 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 POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001j-0003900000-75c226ce0d9be002d0a5
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  302.5 1.33 1
  302.6 2.62 2
  302.7 3.91 3
  302.8 5.51 5
  302.9 7.94 7
  303.0 10.64 10
  303.1 12.3 12
  303.2 12.34 12
  303.3 11.08 11
  303.4 8.7 8
  303.5 5.37 5
  303.6 2.17 2
  370.3 0.69 0
  370.4 2.18 2
  370.5 4.71 4
  370.6 8.12 8
  370.7 13.13 13
  370.8 21.3 21
  370.9 33.19 33
  371.0 46.85 46
  371.1 58.58 58
  371.2 65.15 65
  371.3 64.88 64
  371.4 56.71 56
  371.5 40.8 40
  371.6 21.19 21
  371.7 5.25 5
  371.8 0.01 0
  426.6 0.82 0
  426.7 2.03 2
  426.8 4.25 4
  426.9 8.1 8
  427.0 13.2 13
  427.1 17.55 17
  427.2 18.91 18
  427.3 16.8 16
  427.4 12.48 12
  427.5 7.58 7
  427.6 3.41 3
  444.3 0.45 0
  444.4 1.72 1
  444.5 4.12 4
  444.6 7.65 7
  444.7 12.85 12
  444.8 21.29 21
  444.9 34.29 34
  445.0 51.13 51
  445.1 68.95 68
  445.2 83.49 83
  445.3 89.85 89
  445.4 84.07 83
  445.5 65.86 65
  445.6 40.36 40
  445.7 16.44 16
  445.8 2.12 2
  462.6 2.22 2
  462.7 3.16 3
  462.8 5.43 5
  462.9 9.95 9
  463.0 16.08 16
  463.1 21.93 21
  463.2 26.14 26
  463.3 28.23 28
  463.4 27.23 27
  463.5 21.86 21
  463.6 13.01 12
  463.7 4.42 4
  463.8 0.3 0
  480.3 1.05 1
  480.4 2.26 2
  480.5 4.67 4
  480.6 8.35 8
  480.7 13.34 13
  480.8 20.35 20
  480.9 31.42 31
  481.0 48.14 48
  481.1 68.91 68
  481.2 88.34 88
  481.3 100.0 99
  481.4 99.73 99
  481.5 86.43 86
  481.6 62.11 62
  481.7 33.12 33
  481.8 9.18 9
  481.9 0.02 0
//