ACCESSION: MSBNK-Kyoto_Univ-CA000040
RECORD_TITLE: beta-Cryptoxathin-5',6'-epoxide; FAB-EBEB; MS2; m/z: 568.43; [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, Naoshige Akimoto, Yasuhiro Fujiwara, and Keiji Hashimoto, Structure of New Carotenoids with the 6-Oxo-? End Group from the Fruits of Paprika, Capsicum annuum, J. Nat. Prod., 67, 115-117 (2004).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000040.jpg

CH$NAME: beta-Cryptoxathin-5',6'-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O₂
CH$EXACT_MASS: 568.42803
CH$SMILES: C(C(=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC(=C(C)3)C(C)(C)CC(C3)O)C)C)=CC(C21C)(C(CCC2)(C)C)O1
CH$IUPAC: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,40+/m1/s1
CH$LINK: CAS 29291-23-4
CH$LINK: NIKKAJI J819.777F
CH$LINK: INCHIKEY LLQCIZOXARRMDO-HGTNRAFMSA-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$FOCUSED_ION: BASE_PEAK 105.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1015). set 999 for peak(m/z=568.4794,rel=3629).

PK$SPLASH: splash10-014i-2920020000-6a98987a678f9e32f77f
PK$NUM_PEAK: 678
PK$PEAK: m/z int. rel.int.
  0.1694 0.01 0
  13.0214 0.01 0
  14.0168 0.01 0
  15.0403 0.09 3
  19.0085 0.02 1
  20.3523 0.01 0
  23.0063 0.12 4
  25.0214 0.02 1
  26.0119 0.12 4
  27.0328 1.14 41
  28.0480 0.13 5
  29.0443 1.24 45
  30.0429 0.05 2
  31.0297 0.18 7
  35.9851 0.02 1
  37.0065 0.06 2
  38.0272 0.37 13
  39.0365 2.85 103
  39.6550 0.01 0
  40.0471 0.36 13
  41.0541 7.56 274
  42.0552 0.21 8
  43.0429 11.01 400
  43.4588 0.02 1
  44.0579 0.14 5
  45.0406 0.27 10
  47.0237 0.01 0
  49.0225 0.04 1
  50.0262 0.68 25
  51.0403 2.01 73
  52.0345 0.69 25
  53.0534 3.87 140
  54.0485 0.25 9
  54.3258 0.01 0
  55.0693 11.01 400
  56.0805 0.45 16
  57.0831 3.76 136
  58.0709 0.11 4
  59.0727 0.65 24
  60.0511 0.10 4
  60.4369 0.01 0
  61.0385 0.10 4
  61.4503 0.01 0
  62.0339 0.42 15
  63.0428 1.37 50
  64.0452 0.30 11
  64.4858 0.03 1
  65.0601 2.97 108
  66.0576 0.58 21
  67.0709 5.55 201
  68.0689 0.29 11
  69.0850 15.07 547
  70.0746 0.26 9
  71.0725 1.70 62
  71.7303 0.02 1
  72.0251 0.05 2
  72.4604 0.02 1
  73.0884 0.12 4
  74.0351 0.31 11
  75.0574 0.82 30
  75.5549 0.05 2
  76.0323 0.30 11
  77.0548 9.84 357
  77.4860 0.09 3
  78.0680 2.00 73
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  80.0797 1.32 48
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  82.4801 0.01 0
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  87.5974 0.01 0
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  88.3154 0.03 1
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  89.5003 0.15 5
  90.0896 0.49 18
  91.0829 21.92 796
  92.0887 2.23 81
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  94.1017 1.10 40
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  133.6557 0.12 4
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  136.4615 0.03 1
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  157.1241 17.25 626
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//