ACCESSION: MSBNK-Kyoto_Univ-CA000091
RECORD_TITLE: Peridinin; FAB-EBEB; MS2; m/z: 630.36; [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] CA000091.jpg

CH$NAME: Peridinin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₉H₅₀O₇
CH$EXACT_MASS: 630.35565
CH$SMILES: C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O
CH$IUPAC: InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
CH$LINK: INCHIKEY UYRDHEJRPVSJFM-VSWVFQEASA-N
CH$LINK: CAS 33281-81-1
CH$LINK: LIPIDBANK VCA0005
CH$LINK: PUBCHEM CID:5289155
CH$LINK: COMPTOX DTXSID20903948

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$FOCUSED_ION: BASE_PEAK 612.2860
MS$FOCUSED_ION: PRECURSOR_M/Z 630.36
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=612.2860). set 999 for peak(m/z=630.2463,rel=1412).

PK$SPLASH: splash10-01q9-2941004000-2eeeb5d3f1c86b1bbe4f
PK$NUM_PEAK: 621
PK$PEAK: m/z int. rel.int.
  11.9800 0.01 0
  12.9910 0.01 0
  14.0105 0.03 0
  15.0119 0.15 2
  15.9940 0.01 0
  24.9655 0.02 0
  25.9936 0.08 1
  27.0024 0.74 10
  28.0131 0.07 1
  29.0093 0.60 8
  31.0000 0.10 1
  34.9097 0.02 0
  35.8389 0.01 0
  36.9948 0.07 1
  37.9803 0.20 3
  38.9986 1.82 26
  39.9963 0.22 3
  41.0135 3.19 45
  41.9955 0.16 2
  42.9908 25.28 357
  44.0027 0.10 1
  44.9961 0.15 2
  45.4281 0.01 0
  45.9748 0.01 0
  46.9913 0.01 0
  48.9785 0.04 1
  49.9788 0.49 7
  50.4311 0.01 0
  50.9912 1.19 17
  52.0038 0.44 6
  53.0009 1.61 23
  54.0060 0.09 1
  55.0119 3.28 46
  56.0244 0.11 2
  57.0362 4.05 57
  57.4662 0.01 0
  58.0127 0.09 1
  58.4953 0.01 0
  59.0187 0.64 9
  60.0246 0.01 0
  60.9903 0.16 2
  61.3899 0.01 0
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  63.0054 1.28 18
  64.0167 0.27 4
  65.0071 1.65 23
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  67.0129 2.17 31
  68.0104 0.17 2
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  71.9098 0.02 0
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  76.4379 0.02 0
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  630.2463 99.97 999
  634.2979 1.12 16
//