ACCESSION: MSBNK-Kyoto_Univ-CA000099
RECORD_TITLE: Rhodoxanthin; FAB-EBEB; MS2; m/z: 562.38; [M]+*
DATE: 2016.01.19 (Created 2010.04.01, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
PUBLICATION: Takashi Maoka, Yoshihiro Ito, Yasuhiro Fujiwara and Keiji Hashimoto, Structures and Antioxidative Activity of retro Carotenoids from the Berries of the Japanese Yew, Taxus cuspidata (in Japanese), Journal of Japan Oil Chemists' Society, 45, 641-646 (1996).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000099.jpg

CH$NAME: Rhodoxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₀O₂
CH$EXACT_MASS: 562.38108
CH$SMILES: C(C=CC(=CC=CC(=CC=C(C=2C)C(C)(C)CC(C2)=O)C)C)=CC(=CC=CC(=CC=C(C=1C)C(C)(C)CC(C1)=O)C)C
CH$IUPAC: InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-
CH$LINK: CAS 116-30-3
CH$LINK: LIPIDBANK VCA0022
CH$LINK: INCHIKEY VWXMLZQUDPCJPL-ZDHAIZATSA-N

AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 547.4731
MS$FOCUSED_ION: PRECURSOR_M/Z 562.38
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=547.4731). set 999 for peak(m/z=562.4346,rel=3675).

PK$SPLASH: splash10-03di-1930020000-c29cfb2c239b6e13933d
PK$NUM_PEAK: 680
PK$PEAK: m/z int. rel.int.
  4.6597 0.01 0
  14.0229 0.02 1
  15.0307 0.04 1
  22.9934 0.03 1
  25.0308 0.01 0
  26.0244 0.11 4
  27.0322 0.93 34
  28.0432 0.09 3
  29.0481 0.73 27
  30.0040 0.01 0
  31.0039 0.02 1
  35.0186 0.01 0
  36.2413 0.01 0
  37.0156 0.12 4
  37.6669 0.01 0
  38.0163 0.36 13
  39.0348 2.85 105
  40.0445 0.45 17
  41.0506 4.39 161
  42.0331 0.11 4
  43.0462 2.71 100
  44.0615 0.01 0
  44.6908 0.01 0
  45.0455 0.06 2
  48.1897 0.01 0
  49.0260 0.08 3
  49.4193 0.01 0
  50.0253 0.85 31
  50.4000 0.01 0
  51.0361 2.18 80
  52.0450 0.69 25
  52.5022 0.01 0
  53.0504 3.56 131
  54.0366 0.10 4
  55.0652 5.01 184
  56.0719 0.18 7
  57.0801 0.58 21
  58.0496 0.02 1
  58.7784 0.01 0
  59.0674 0.12 4
  60.0039 0.02 1
  61.0343 0.13 5
  62.0375 0.72 26
  63.0496 2.11 78
  63.4554 0.01 0
  64.0554 0.32 12
  64.5562 0.03 1
  65.0604 3.13 115
  66.0671 0.54 20
  66.5422 0.01 0
  67.0622 3.79 139
  67.5701 0.01 0
  68.0598 0.09 3
  69.0635 4.15 153
  69.7366 0.01 0
  70.1009 0.02 1
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  70.6483 0.01 0
  71.0562 0.13 5
  72.0765 0.01 0
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  75.0649 0.91 33
  75.6914 0.06 2
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  77.0528 9.42 346
  78.0668 2.05 75
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  79.6580 0.01 0
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  90.0904 0.47 17
  91.0844 19.60 721
  92.0921 1.51 56
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  123.0889 1.73 64
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  129.0822 16.13 593
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  136.5560 0.05 2
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  149.1232 5.28 194
  150.1052 0.67 25
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  176.1360 1.17 43
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//