ACCESSION: MSBNK-Kyoto_Univ-CA000105
RECORD_TITLE: Violaxanthin; 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 Maoka, T.; Fujiwara, Y.; Hashimoto, K.; Akimoto, N. Characterization of epoxy carotenoids by fast atom bombardment collision-induced dissociation MS2. Lipids 2004, 39,179-183. doi:10.1007/s11745-004-1217-3
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000105.jpg

CH$NAME: Violaxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₀H₅₆O₄
CH$EXACT_MASS: 600.41786
CH$SMILES: O(C(C)21)C1(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(O4)(C4(C)3)C(CC(C3)O)(C)C)C)C)C)C)C(CC(C2)O)(C)C
CH$IUPAC: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
CH$LINK: CAS 126-29-4
CH$LINK: LIPIDBANK VCA0060
CH$LINK: INCHIKEY SZCBXWMUOPQSOX-WVJDLNGLSA-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$FOCUSED_ION: BASE_PEAK 42.9754
MS$FOCUSED_ION: PRECURSOR_M/Z 600.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=42.9754). set 999 for peak(m/z=600.2722,rel=4542).

PK$SPLASH: splash10-0udi-2920002000-2b4ffce60646b9852eae
PK$NUM_PEAK: 434
PK$PEAK: m/z int. rel.int.
  14.9977 0.09 4
  26.9913 0.48 22
  28.9982 0.66 30
  30.9874 0.11 5
  37.9752 0.15 7
  38.9850 1.36 62
  39.9912 0.14 6
  40.9951 3.60 164
  41.9888 0.09 4
  42.9754 21.99 999
  44.0009 0.07 3
  44.9864 0.18 8
  49.9799 0.31 14
  50.9851 0.80 36
  51.9911 0.28 13
  52.9945 1.72 78
  53.9952 0.10 5
  55.0065 4.54 206
  56.0201 0.12 5
  57.0188 2.16 98
  58.9987 0.52 24
  60.9768 0.11 5
  61.9738 0.20 9
  62.9816 0.66 30
  63.9915 0.17 8
  65.0057 1.34 61
  66.0020 0.24 11
  67.0034 2.47 112
  67.9964 0.15 7
  69.0044 4.99 227
  69.9837 0.28 13
  70.9901 2.28 104
  72.9762 0.07 3
  73.9738 0.14 6
  74.9748 0.32 15
  75.9721 0.17 8
  76.9818 4.25 193
  77.9913 0.91 41
  78.9946 4.35 198
  80.0068 0.60 27
  81.0046 4.69 213
  81.9970 0.26 12
  83.0063 4.32 196
  84.9980 4.08 185
  85.9731 0.10 5
  86.9779 5.38 244
  87.9628 0.11 5
  88.9964 0.49 22
  90.0053 0.21 10
  90.9940 9.77 444
  92.0041 0.85 39
  93.0083 7.07 321
  93.9979 0.47 21
  95.0101 5.14 234
  95.9827 0.22 10
  97.0021 1.28 58
  97.9741 0.14 6
  98.9881 0.37 17
  100.9798 0.26 12
  101.9854 0.48 22
  102.9917 1.87 85
  103.9926 0.91 41
  105.0052 13.89 631
  106.0075 1.23 56
  107.0165 6.87 312
  108.0174 0.64 29
  109.0143 5.83 265
  109.9994 0.25 11
  110.9973 1.09 50
  111.9820 0.06 3
  112.9932 1.29 59
  114.0023 0.16 7
  114.9794 5.66 257
  115.9817 2.10 95
  116.9856 5.50 250
  117.9886 1.01 46
  118.9931 12.51 568
  119.9940 1.16 53
  120.9977 6.18 281
  121.9613 0.54 25
  122.9830 4.87 221
  123.9669 0.12 5
  124.9801 2.51 114
  125.9605 0.39 18
  126.9611 2.25 102
  127.9530 7.04 320
  128.9767 8.88 403
  129.9775 3.55 161
  130.9821 8.86 403
  131.9804 1.89 86
  132.9888 8.89 404
  133.9857 0.71 32
  134.9863 3.60 164
  135.9714 0.77 35
  136.9744 1.49 68
  137.9642 0.13 6
  138.9667 1.62 74
  139.9600 0.30 14
  140.9582 6.07 276
  141.9679 6.00 273
  142.9735 10.80 491
  143.9867 3.62 164
  144.9906 12.62 573
  145.9994 1.53 70
  147.0015 4.92 224
  147.9785 0.52 24
  148.9917 2.14 97
  150.0150 0.29 13
  150.9819 1.78 81
  151.9811 2.52 114
  152.9825 3.46 157
  153.9953 1.76 80
  154.9960 8.44 383
  156.0015 4.68 213
  157.0119 12.41 564
  158.0179 2.49 113
  159.0169 9.22 419
  160.0023 1.34 61
  161.0215 2.70 123
  162.0152 0.33 15
  163.0243 1.56 71
  164.0011 0.55 25
  165.0026 5.99 272
  166.0220 1.77 80
  167.0185 4.66 212
  168.0276 1.94 88
  169.0389 6.62 301
  170.0483 2.94 134
  171.0505 7.21 328
  172.0444 1.42 65
  173.0471 3.48 158
  174.0372 0.56 25
  175.0387 2.64 120
  176.0063 0.49 22
  177.0211 0.82 37
  178.0075 3.05 139
  179.0184 5.19 236
  180.0220 2.21 100
  181.0264 6.12 278
  182.0261 2.28 104
  183.0278 6.67 303
  184.0381 1.34 61
  185.0344 4.66 212
  186.0367 0.86 39
  187.0290 2.13 97
  188.0112 0.36 16
  189.0033 1.76 80
  189.9921 0.66 30
  191.0002 2.24 102
  191.9955 1.97 89
  193.0021 5.73 260
  194.0013 2.39 109
  195.0172 6.04 274
  196.0202 1.89 86
  197.0278 5.48 249
  198.0240 1.07 49
  199.0301 2.77 126
  200.0071 0.55 25
  201.0332 1.21 55
  201.9843 1.19 54
  202.9831 1.81 82
  203.9946 0.65 30
  204.9945 2.35 107
  205.9990 1.52 69
  207.0094 3.93 179
  208.0150 1.66 75
  209.0156 4.32 196
  210.0235 1.24 56
  211.0211 3.00 136
  212.0205 0.60 27
  213.0326 1.71 78
  214.0031 0.42 19
  215.0053 1.95 89
  215.9998 0.81 37
  217.0207 1.84 84
  218.0134 0.84 38
  219.0094 2.53 115
  220.0275 1.26 57
  221.0285 3.93 179
  222.0421 0.82 37
  223.0494 2.82 128
  224.0367 0.66 30
  225.0462 1.63 74
  226.0015 0.53 24
  227.0583 0.88 40
  228.0391 0.49 22
  229.0298 1.50 68
  230.0333 0.72 33
  231.0440 2.11 96
  232.0483 1.06 48
  233.0455 2.47 112
  234.0655 0.85 39
  235.0680 2.00 91
  236.0669 0.56 25
  237.0661 1.68 76
  238.0740 0.30 14
  239.0493 0.86 39
  240.0525 0.20 9
  241.0464 0.92 42
  242.0626 0.38 17
  243.0380 1.11 50
  244.0495 0.50 23
  245.0641 1.11 50
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  249.0725 1.20 55
  250.0449 0.26 12
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  255.0797 0.74 34
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  260.0739 0.34 15
  261.1113 1.09 50
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  264.1041 0.20 9
  265.1124 0.75 34
  266.0879 0.20 9
  267.0775 0.52 24
  268.1143 0.23 10
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  270.1185 0.30 14
  271.0969 1.29 59
  272.1031 0.33 15
  273.1000 0.92 42
  274.1013 0.34 15
  275.1195 0.81 37
  276.1145 0.22 10
  277.1014 0.69 31
  278.1307 0.16 7
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  282.0822 0.13 6
  283.0973 0.55 25
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  285.1105 0.85 39
  286.1098 0.53 24
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  294.1189 0.23 10
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  297.1119 0.50 23
  298.0948 0.27 12
  299.1016 0.91 41
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  301.0991 0.34 15
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  306.0550 0.06 3
  307.0984 0.25 11
  308.0835 0.07 3
  309.0841 0.29 13
  310.0891 0.08 4
  311.0986 0.41 19
  312.1110 0.18 8
  313.0944 0.44 20
  314.1017 0.10 5
  315.0980 0.30 14
  316.1266 0.07 3
  317.1248 0.31 14
  318.1259 0.07 3
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  320.1679 0.15 7
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  582.2683 10.44 474
  583.3301 0.77 35
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  585.2890 4.14 188
  600.2722 99.97 999
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//