MassBank Record: CA000105



 Violaxanthin; FAB-EBEB; MS2; m/z: 600.42; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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.  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.
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
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 50 246.0653 0.88 40 247.0848 1.66 75 248.0634 0.60 27 249.0725 1.20 55 250.0449 0.26 12 251.0919 0.97 44 252.0498 0.46 21 253.0824 0.82 37 254.0795 0.26 12 255.0797 0.74 34 256.0913 0.27 12 257.0798 1.04 47 258.0865 0.37 17 259.0754 1.11 50 260.0739 0.34 15 261.1113 1.09 50 262.1269 0.22 10 263.1071 1.08 49 264.1041 0.20 9 265.1124 0.75 34 266.0879 0.20 9 267.0775 0.52 24 268.1143 0.23 10 269.0921 0.76 35 270.1185 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 7 279.1130 0.51 23 280.0595 0.11 5 281.0769 0.35 16 282.0822 0.13 6 283.0973 0.55 25 284.0670 0.23 10 285.1105 0.85 39 286.1098 0.53 24 287.1177 0.84 38 288.0871 0.12 5 289.1219 0.55 25 290.1139 0.18 8 291.1075 0.39 18 292.1265 0.17 8 293.1151 0.35 16 294.1189 0.23 10 295.1288 0.34 15 296.1237 0.20 9 297.1119 0.50 23 298.0948 0.27 12 299.1016 0.91 41 300.1432 0.22 10 301.0991 0.34 15 302.0967 0.11 5 303.1294 0.34 15 304.0650 0.11 5 305.1260 0.28 13 306.0550 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 3 319.1412 0.21 10 320.1679 0.15 7 321.0636 0.17 8 322.1605 0.06 3 323.1570 0.31 14 324.1328 0.12 5 325.1033 0.29 13 326.1046 0.06 3 327.1494 0.26 12 328.1442 0.09 4 329.1335 0.14 6 331.1197 0.22 10 332.1767 0.07 3 333.1444 0.12 5 334.1472 0.07 3 335.1447 0.19 9 336.1003 0.06 3 337.1092 0.28 13 339.1205 0.09 4 341.1713 0.18 8 342.2018 0.06 3 343.1542 0.13 6 344.2354 0.09 4 345.1056 0.10 5 347.1458 0.13 6 348.1494 0.10 5 349.1545 0.18 8 350.1570 0.09 4 351.1653 0.33 15 352.1667 0.87 40 353.1627 0.29 13 354.1574 0.13 6 355.1355 0.09 4 357.1790 0.07 3 359.1335 0.08 4 360.2063 0.09 4 361.1866 0.15 7 362.1812 0.07 3 363.1339 0.15 7 364.1834 0.11 5 365.1799 0.27 12 367.1753 0.27 12 368.1174 0.07 3 369.2138 0.09 4 371.1658 0.09 4 373.1956 0.13 6 375.1067 0.16 7 377.2120 0.19 9 378.1933 0.15 7 379.1635 0.19 9 380.1913 0.09 4 381.1757 0.12 5 383.1849 0.08 4 386.2873 0.06 3 387.1445 0.07 3 389.1580 0.21 10 391.1552 0.17 8 392.2305 0.06 3 395.2550 0.06 3 397.1779 0.11 5 399.2094 0.12 5 401.1711 0.09 4 402.1690 0.09 4 403.2542 0.07 3 404.1862 0.06 3 405.2070 0.08 4 409.1505 0.06 3 415.2318 0.07 3 417.2305 0.09 4 418.1984 0.15 7 419.2001 0.31 14 420.2118 0.17 8 421.2883 0.06 3 425.2733 0.07 3 427.2150 0.11 5 429.2374 0.09 4 431.1596 0.07 3 432.1144 0.06 3 433.2001 0.06 3 434.2057 0.09 4 439.2536 0.07 3 441.2633 0.07 3 443.2987 0.08 4 444.1786 0.27 12 445.1895 0.17 8 448.1242 0.06 3 453.2843 0.10 5 454.2171 0.16 7 455.2867 0.06 3 457.2205 0.11 5 465.2674 0.07 3 469.2553 0.11 5 470.3118 0.11 5 471.2275 0.12 5 473.0704 0.34 15 480.1470 0.15 7 481.2495 0.13 6 483.1982 0.07 3 484.1952 0.11 5 485.3234 0.11 5 486.1273 0.07 3 487.3150 0.09 4 490.2747 0.10 5 491.1283 0.13 6 493.1969 0.07 3 494.1844 0.07 3 495.3327 0.07 3 496.2401 0.08 4 498.2749 0.06 3 499.2572 0.23 10 500.3283 0.17 8 501.1641 0.08 4 502.2383 0.09 4 503.0643 0.12 5 504.5263 0.11 5 505.2411 0.14 6 506.2365 0.11 5 507.2659 0.21 10 508.2036 0.29 13 511.2204 0.08 4 513.3080 0.13 6 514.2716 0.15 7 515.1915 0.13 6 516.2722 0.07 3 520.2474 1.16 53 521.3036 0.18 8 525.2841 0.07 3 526.2445 0.35 16 528.5952 0.07 3 540.2785 0.16 7 541.1510 0.11 5 542.2279 0.20 9 543.3768 0.06 3 546.9381 0.10 5 549.2761 0.12 5 551.4366 0.08 4 555.3183 0.13 6 556.2987 0.10 5 557.2750 0.35 16 559.9754 0.08 4 560.9956 0.09 4 563.2224 0.08 4 564.3020 0.20 9 567.3166 0.43 20 568.2495 0.11 5 569.2655 0.15 7 570.2646 0.38 17 571.3076 0.10 5 572.2856 0.27 12 575.6165 0.28 13 582.2683 10.44 474 583.3301 0.77 35 584.3610 0.36 16 585.2890 4.14 188 600.2722 99.97 999 604.2504 1.93 88 608.5012 0.45 20 609.7022 0.31 14 //