ACCESSION: MSBNK-Kyoto_Univ-CA000052
RECORD_TITLE: Diatoxanthin; FAB-EBEB; MS2; m/z: 566.41; [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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000052.jpg

CH$NAME: Diatoxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₄O₂
CH$EXACT_MASS: 566.41238
CH$SMILES: C(C=CC=C(C=CC=C(C)C=CC(=C(C)2)C(C)(C)CC(C2)O)C)=C(C)C=CC=C(C#CC(=C1C)C(C)(C)CC(C1)O)C
CH$IUPAC: InChI=1S/C40H54O2/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/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
CH$LINK: CAS 31063-73-7
CH$LINK: LIPIDBANK VCA0052
CH$LINK: NIKKAJI J17.464E
CH$LINK: INCHIKEY HNYJHQMUSVNWPV-DRCJTWAYSA-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$FOCUSED_ION: BASE_PEAK 551.5455
MS$FOCUSED_ION: PRECURSOR_M/Z 566.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=551.5455). set 999 for peak(m/z=566.4199,rel=2136).

PK$SPLASH: splash10-014i-2940010000-ddeb2f9b51d8d47459e1
PK$NUM_PEAK: 627
PK$PEAK: m/z int. rel.int.
  0.8413 0.01 0
  1.4004 0.05 1
  3.4776 0.04 1
  11.9919 0.01 0
  12.6306 0.01 0
  13.0131 0.02 0
  14.0087 0.07 1
  15.0187 0.25 5
  19.0204 0.02 0
  20.7550 0.01 0
  21.4553 0.04 1
  22.9795 0.07 1
  23.5546 0.02 0
  24.0083 0.01 0
  24.9946 0.04 1
  25.2165 0.01 0
  26.0064 0.38 8
  27.0186 3.20 68
  28.0194 0.27 6
  29.0242 3.38 72
  30.0220 0.12 3
  30.4651 0.03 1
  31.0109 0.56 12
  33.0088 0.01 0
  34.3580 0.01 0
  35.9835 0.04 1
  36.3550 0.03 1
  36.9962 0.53 11
  37.4216 0.02 0
  38.0030 1.15 25
  38.5515 0.01 0
  39.0186 8.86 189
  39.4197 0.02 0
  40.0213 0.97 21
  41.0336 15.96 341
  42.0329 0.48 10
  43.0292 10.22 218
  44.0254 0.54 12
  45.0180 0.48 10
  46.0690 0.05 1
  47.5907 0.02 0
  47.9942 0.02 0
  48.2948 0.01 0
  49.0085 0.29 6
  49.3109 0.02 0
  50.0058 3.19 68
  50.4674 0.01 0
  51.0157 6.98 149
  51.4398 0.01 0
  52.0191 1.95 42
  53.0315 8.72 186
  54.0348 0.45 10
  55.0456 17.13 366
  55.6817 0.01 0
  56.0502 0.72 15
  57.0599 9.04 193
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  57.6955 0.02 0
  58.0676 0.22 5
  59.0453 1.83 39
  59.7298 0.01 0
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  60.4747 0.01 0
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  61.3903 0.01 0
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  62.4989 0.02 0
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  93.6856 0.03 1
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//