ACCESSION: MSBNK-Kyoto_Univ-CA000005
RECORD_TITLE: Auroxanthin; FAB-EBEB; MS2; m/z: 600.42; [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: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32 Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS2. Lipids 2004, 39,179-183. doi:10.1007/s11745-004-1217-3
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000005.jpg

CH$NAME: Auroxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O₄
CH$EXACT_MASS: 600.41786
CH$SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C(O2)C=C(C12C)C(CC(C1)O)(C)C)C)C
CH$IUPAC: InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33?,34?,39+,40+/m0/s1
CH$LINK: CAS 27785-15-5
CH$LINK: NIKKAJI J17.026G
CH$LINK: INCHIKEY YLUSVJDFTAATNS-RFIAJWJGSA-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$FOCUSED_ION: BASE_PEAK 119.0903
MS$FOCUSED_ION: PRECURSOR_M/Z 600.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=119.0903). set 999 for peak(m/z=600.3977,rel=2997).

PK$SPLASH: splash10-0v4l-2921011000-c9594a407dab68145dde
PK$NUM_PEAK: 636
PK$PEAK: m/z int. rel.int.
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  7.7493 0.01 0
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  14.0187 0.05 1
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  18.9967 0.02 1
  19.1885 0.01 0
  22.4905 0.01 0
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  24.0124 0.01 0
  25.0042 0.02 1
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  27.0228 1.97 59
  28.0305 0.26 8
  29.0294 2.02 61
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  31.0116 0.27 8
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  35.0457 0.01 0
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  38.5026 0.01 0
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  39.4926 0.01 0
  40.0249 0.69 21
  40.3306 0.01 0
  41.0392 9.96 299
  42.0240 0.30 9
  43.0219 26.02 780
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  45.5486 0.01 0
  46.1169 0.01 0
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//