ACCESSION: MSBNK-RIKEN_NPDepo-NGA02099
RECORD_TITLE: Crustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-006t-0105900000-0ffb0c56a750f17cf726
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  164.4 1.78 1
  164.5 3.16 3
  164.6 4.57 4
  164.7 6.52 6
  164.8 10.16 10
  164.9 15.81 15
  165.0 21.82 21
  165.1 25.67 25
  165.2 26.11 26
  165.3 23.59 23
  165.4 18.81 18
  165.5 12.25 12
  165.6 5.38 5
  165.7 0.75 0
  300.8 1.83 1
  300.9 3.19 3
  301.0 4.54 4
  301.1 5.16 5
  301.2 4.79 4
  301.3 3.88 3
  301.4 2.96 2
  301.5 2.03 2
  301.6 1.03 1
  301.7 0.3 0
  301.8 0.01 0
  301.9 0.03 0
  302.0 0.05 0
  302.1 0.07 0
  302.2 0.1 0
  302.3 0.3 0
  302.4 0.75 0
  302.5 1.36 1
  302.6 1.91 1
  302.7 2.38 2
  302.8 3.28 3
  302.9 5.14 5
  303.0 7.53 7
  303.1 9.19 9
  303.2 9.33 9
  303.3 8.27 8
  303.4 6.5 6
  303.5 4.24 4
  303.6 1.83 1
  346.9 1.57 1
  347.0 3.07 3
  347.1 4.82 4
  347.2 5.72 5
  347.3 5.01 5
  347.4 3.1 3
  370.4 1.56 1
  370.5 2.85 2
  370.6 5.21 5
  370.7 10.08 10
  370.8 18.82 18
  370.9 31.12 31
  371.0 44.35 44
  371.1 55.39 55
  371.2 63.11 63
  371.3 66.89 66
  371.4 63.24 63
  371.5 48.59 48
  371.6 26.48 26
  371.7 7.2 7
  371.8 0.01 0
  409.0 3.64 3
  409.1 4.75 4
  409.2 6.3 6
  409.3 7.28 7
  409.4 6.57 6
  409.5 4.39 4
  409.6 2.09 2
  426.6 3.02 3
  426.7 4.12 4
  426.8 6.99 6
  426.9 12.93 12
  427.0 20.54 20
  427.1 26.09 26
  427.2 27.08 27
  427.3 24.41 24
  427.4 20.12 20
  427.5 14.78 14
  427.6 8.49 8
  427.7 2.82 2
  444.4 1.19 1
  444.5 3.32 3
  444.6 6.52 6
  444.7 10.46 10
  444.8 16.4 16
  444.9 27.4 27
  445.0 45.67 45
  445.1 68.87 68
  445.2 89.61 89
  445.3 100.0 99
  445.4 96.33 96
  445.5 79.13 79
  445.6 52.22 52
  445.7 23.63 23
  445.8 3.49 3
  462.7 2.22 2
  462.8 3.4 3
  462.9 5.45 5
  463.0 8.01 8
  463.1 9.85 9
  463.2 10.43 10
  463.3 10.54 10
  463.4 10.73 10
  463.5 9.92 9
  463.6 7.07 7
  463.7 3.16 3
//