ACCESSION: MSBNK-Kyoto_Univ-CA000039
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] CA000039.jpg

CH$NAME: beta-Cryptoxathin-5,6-epoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O₂
CH$EXACT_MASS: 568.42803
CH$SMILES: C(=CC(=C(C)3)C(C)(C)CCC3)C(C)=CC=CC(=CC=CC=C(C=CC=C(C=CC(O2)(C2(C)1)C(CC(C1)O)(C)C)C)C)C
CH$IUPAC: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1
CH$LINK: CAS 188116-19-0
CH$LINK: NIKKAJI J777.869D
CH$LINK: INCHIKEY CMOLUFWHADIFGS-VESOQFFVSA-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$FOCUSED_ION: BASE_PEAK 105.1147
MS$FOCUSED_ION: PRECURSOR_M/Z 568.43
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.1147). set 999 for peak(m/z=568.4164,rel=1642).

PK$SPLASH: splash10-066u-3920010000-20871e227abb413b4eb3
PK$NUM_PEAK: 642
PK$PEAK: m/z int. rel.int.
  13.0247 0.01 0
  14.0369 0.04 1
  15.0403 0.17 3
  19.0219 0.01 0
  22.9979 0.01 0
  23.9817 0.01 0
  25.0223 0.02 0
  26.0297 0.23 4
  27.0391 1.99 33
  28.0461 0.20 3
  29.0527 2.29 38
  30.0382 0.01 0
  31.0344 0.22 4
  31.4668 0.01 0
  36.0490 0.01 0
  37.0357 0.18 3
  37.3019 0.01 0
  38.0322 0.55 9
  38.6589 0.03 0
  39.0467 5.62 92
  39.4194 0.01 0
  40.0482 0.58 10
  40.5273 0.01 0
  41.0603 15.19 250
  41.5798 0.04 1
  42.0605 0.40 7
  42.5545 0.01 0
  43.0429 40.40 664
  44.0579 0.24 4
  44.4822 0.01 0
  45.0503 0.37 6
  45.5420 0.01 0
  45.9642 0.02 0
  47.0129 0.02 0
  48.0391 0.02 0
  48.3334 0.01 0
  49.0478 0.11 2
  49.3913 0.02 0
  50.0339 1.29 21
  50.3495 0.01 0
  51.0469 3.70 61
  52.0535 1.31 22
  53.0613 7.39 121
  53.4826 0.01 0
  54.0598 0.31 5
  55.0738 22.81 375
  55.7562 0.02 0
  56.0817 0.48 8
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//