ACCESSION: MSBNK-Kyoto_Univ-CA000047
RECORD_TITLE: Cucurbitachrome A; 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 Takao Matsuno, Yasuko Tani, Takashi Maoka, Kenji Matsuo and Tadaaki Komori, Isolation and structural elucidation of cucurubitaxanthin A and B from pumpkin Cucurbita maxima, Phytochemistry, 25, 2837-2840 (1986). doi:10.1016/S0031-9422(00)83753-X
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000047.jpg

CH$NAME: Cucurbitachrome A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O₄
CH$EXACT_MASS: 600.41786
CH$SMILES: C(O4)(C=C(C34C)C(CC(C3)O)(C)C)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)1)(C(C)(C)2)OC(C2)C1)C)C
CH$IUPAC: InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34+,38+,39+,40+/m0/s1
CH$LINK: CAS 181229-73-2
CH$LINK: NIKKAJI J755.058H
CH$LINK: INCHIKEY YMNKXGQZDVGTFM-WUGUVYSPSA-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$FOCUSED_ION: BASE_PEAK 520.4631
MS$FOCUSED_ION: PRECURSOR_M/Z 600.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=520.4631). set 999 for peak(m/z=600.5490,rel=4235).

PK$SPLASH: splash10-0udi-1941133000-76e3bfe37bb10155f6c1
PK$NUM_PEAK: 680
PK$PEAK: m/z int. rel.int.
  14.0380 0.02 1
  15.0481 0.19 8
  19.0257 0.01 0
  23.0152 0.05 2
  25.0272 0.01 0
  26.0348 0.07 3
  27.0498 0.50 21
  28.0485 0.05 2
  29.0606 0.43 18
  31.0521 0.10 4
  37.0301 0.04 2
  37.4035 0.01 0
  38.0257 0.03 1
  38.4281 0.01 0
  39.0560 0.65 28
  40.0520 0.10 4
  41.0731 0.92 39
  42.0846 0.06 3
  43.0507 3.86 164
  44.0506 0.02 1
  44.7423 0.01 0
  45.0759 0.04 2
  50.0309 0.07 3
  51.0500 0.10 4
  52.0941 0.04 2
  53.0685 0.19 8
  54.0482 0.03 1
  55.0618 0.87 37
  56.0520 0.06 3
  57.0665 0.37 16
  57.5224 0.01 0
  58.0570 0.03 1
  59.0816 0.15 6
  60.1407 0.01 0
  61.2049 0.01 0
  62.0459 0.04 2
  63.0088 0.11 5
  63.5915 0.01 0
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  65.0468 0.39 17
  66.0823 0.08 3
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  68.0747 0.06 3
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  70.6352 0.01 0
  71.0352 0.43 18
  72.0119 0.01 0
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  76.6098 0.01 0
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  95.6675 0.01 0
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//