MassBank Record: CA000103



 Torularhodin; FAB-EBEB; MS2; m/z: 564.40; [M]+* 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000103
RECORD_TITLE: Torularhodin; FAB-EBEB; MS2; m/z: 564.40; [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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000103.jpg

CH$NAME: Torularhodin CH$COMPOUND_CLASS: N/A CH$FORMULA: C40H52O2 CH$EXACT_MASS: 564.39673 CH$SMILES: C(C=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)=C(C)C=CC=C(C=CC=C(C)C=CC=C(C)C(O)=O)C CH$IUPAC: InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)/b11-10+,19-12+,20-14+,22-13+,25-15+,29-28+,31-17+,32-18+,33-21+,34-23+,35-24+,37-26+ CH$LINK: CAS 514-92-1 SP$SCIENTIFIC_NAME: Phaffia rhodozyma SP$NAME: red yeast SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Fungi; Dikarya; Basidiomycota; Agaricomycotina; Tremellomycetes; Cystofilobasidiales; mitosporic Cystofilobasidiales; Phaffia SP$LINK: NCBI-TAXONOMY 264483
AC$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 549.4858 MS$FOCUSED_ION: PRECURSOR_M/Z 564.40 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+* MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=549.4858). set 999 for peak(m/z=564.4062,rel=7278).
PK$SPLASH: splash10-03di-2930160000-b62a3b5a338b87f47bf2 PK$NUM_PEAK: 715 PK$PEAK: m/z int. rel.int. 0.1594 0.01 1 0.7738 0.01 1 5.2221 0.01 1 9.9677 0.01 1 14.8752 0.02 1 15.0143 0.02 1 17.0389 0.03 2 22.8667 0.03 2 24.1084 0.01 1 25.7825 0.01 1 26.0086 0.03 2 27.0093 0.29 21 28.0248 0.06 4 29.0187 0.38 28 30.0316 0.01 1 30.9243 0.01 1 35.9957 0.01 1 36.9966 0.07 5 37.2009 0.02 1 37.6430 0.01 1 37.9944 0.16 12 39.0071 0.99 72 39.6441 0.01 1 40.0108 0.11 8 41.0203 2.41 175 42.0116 0.05 4 42.5311 0.01 1 43.0220 1.51 110 44.0069 0.02 1 44.9719 0.15 11 48.4151 0.01 1 49.0146 0.03 2 50.0057 0.32 23 51.0049 0.86 63 52.0020 0.21 15 53.0158 1.45 106 53.4724 0.01 1 54.0205 0.08 6 55.0294 3.54 258 56.0344 0.10 7 57.0386 0.51 37 58.0224 0.01 1 58.9656 0.02 1 60.0466 0.02 1 61.0020 0.05 4 61.9953 0.20 15 63.0043 0.73 53 63.4233 0.01 1 64.0010 0.17 12 64.3401 0.01 1 65.0231 1.28 93 65.6890 0.01 1 66.0398 0.33 24 67.0234 1.71 125 67.9903 0.05 4 69.0377 5.16 376 69.5123 0.02 1 70.0564 0.05 4 71.0315 0.18 13 72.0184 0.03 2 72.5514 0.04 3 73.0085 0.04 3 73.5800 0.01 1 73.9970 0.15 11 75.0046 0.30 22 75.4125 0.03 2 75.9908 0.14 10 76.5429 0.02 1 77.0194 3.98 290 77.6674 0.03 2 78.0278 0.74 54 79.0180 3.55 258 80.0422 0.36 26 81.0356 3.63 264 82.0142 0.10 7 82.3414 0.01 1 83.0482 0.85 62 84.0372 0.05 4 85.0414 0.08 6 86.0013 0.09 7 87.0066 0.19 14 87.3152 0.01 1 87.7690 0.01 1 88.0310 0.04 3 88.9814 0.37 27 89.4191 0.03 2 90.0311 0.20 15 91.0334 8.95 652 92.0495 0.77 56 93.0448 4.73 344 94.0498 0.33 24 94.4794 0.03 2 95.0606 3.58 261 96.0165 0.06 4 96.5633 0.03 2 97.0405 0.44 32 98.0264 0.20 15 98.5519 0.01 1 99.0233 0.12 9 100.1306 0.03 2 101.0087 0.17 12 101.3109 0.04 3 102.0546 0.65 47 103.0449 1.50 109 104.0566 0.66 48 104.3855 0.02 1 105.0531 10.43 759 105.5817 0.01 1 106.0685 0.76 55 106.4382 0.02 1 107.0655 4.01 292 108.0685 0.23 17 109.0731 1.38 100 110.0543 0.06 4 110.3724 0.01 1 111.0424 0.87 63 112.0293 0.05 4 112.4043 0.02 1 113.0312 0.17 12 113.5107 0.06 4 114.0266 0.18 13 114.3213 0.09 7 115.0328 4.83 352 116.0286 1.68 122 117.0352 4.70 342 118.0285 0.83 60 119.0381 9.65 703 120.0410 0.68 50 121.0453 2.74 200 121.5601 0.05 4 122.0618 0.15 11 122.5355 0.01 1 123.0406 0.82 60 123.9124 0.08 6 124.5388 0.03 2 124.9883 0.16 12 126.0101 0.20 15 127.0102 1.83 133 128.0075 5.97 435 129.0115 6.67 486 130.0071 2.27 165 130.4638 0.06 4 131.0190 5.60 408 132.0115 1.19 87 133.0326 4.08 297 134.0508 0.32 23 135.0033 0.66 48 135.6308 0.03 2 135.9977 0.14 10 137.0302 0.57 42 137.4265 0.02 1 138.0048 0.07 5 138.9969 0.87 63 140.0245 0.30 22 141.0104 4.77 347 142.0140 4.24 309 143.0227 7.37 537 144.0324 2.32 169 145.0321 6.18 450 145.4913 0.04 3 146.0424 0.65 47 147.0426 2.32 169 148.0049 0.11 8 148.3625 0.06 4 149.0223 0.32 23 149.9487 0.13 9 151.0279 0.49 36 152.0397 2.11 154 153.0357 2.99 218 154.0424 1.36 99 155.0471 4.98 363 156.0612 3.31 241 157.0691 6.60 481 158.0736 1.23 90 159.0874 3.82 278 159.5342 0.04 3 160.1203 0.45 33 160.4184 0.07 5 161.1006 1.26 92 162.0958 0.16 12 163.0284 0.47 34 164.0180 0.40 29 165.0676 4.52 329 166.0645 1.57 114 167.0875 3.60 262 168.0902 1.72 125 169.0845 4.47 325 170.0937 1.45 106 171.0936 3.57 260 172.1212 0.77 56 173.1042 1.50 109 174.1360 0.33 24 175.1161 1.10 80 176.0600 0.47 34 177.1265 0.90 66 178.0745 2.27 165 179.0658 3.62 264 180.0676 1.38 100 181.0842 4.06 296 182.0745 1.61 117 182.4645 0.09 7 183.0882 4.11 299 184.0583 0.64 47 185.1003 1.96 143 186.1402 0.37 27 186.3827 0.06 4 187.0892 0.93 68 188.0860 0.25 18 189.0676 1.31 95 190.0684 0.59 43 191.0755 1.80 131 192.0659 1.72 125 193.0727 3.54 258 194.0800 1.71 125 195.0793 3.95 288 196.0921 1.40 102 197.0881 2.93 213 198.1005 0.59 43 199.1092 1.00 73 200.1183 0.45 33 201.0776 0.61 44 202.0720 1.29 94 203.0783 2.05 149 204.0809 0.70 51 205.0854 2.09 152 206.0889 1.55 113 207.0915 2.51 183 208.0815 1.18 86 209.0995 2.99 218 210.1310 0.55 40 210.5081 0.06 4 211.1254 1.15 84 212.1115 0.18 13 213.1545 0.70 51 214.0750 0.22 16 214.4543 0.03 2 215.1059 1.61 117 216.1156 0.65 47 217.0880 1.18 86 218.1087 0.77 56 219.1196 1.56 114 220.1165 0.97 71 221.1327 2.04 149 222.1377 0.66 48 223.1620 1.23 90 224.1010 0.20 15 225.1421 0.53 39 225.5901 0.05 4 226.1385 0.35 25 227.1412 0.76 55 228.1179 0.46 33 229.1403 1.22 89 230.1427 0.63 46 230.5990 0.08 6 231.1601 1.73 126 232.1328 0.61 44 233.1335 1.52 111 234.1521 0.51 37 235.1579 1.39 101 235.5583 0.07 5 236.1713 0.35 25 237.1604 0.77 56 237.6165 0.03 2 238.1090 0.16 12 239.1542 0.86 63 240.1283 0.45 33 241.1712 0.76 55 242.1942 0.41 30 243.1518 1.08 79 244.1389 0.40 29 245.1512 1.00 73 246.1404 0.55 40 247.1753 1.25 91 248.1491 0.39 28 249.1671 1.03 75 250.1664 0.34 25 251.2114 0.61 44 252.1294 0.45 33 253.1707 0.70 51 254.1742 0.26 19 255.1692 0.75 55 256.1366 0.37 27 257.1909 0.71 52 258.1634 0.43 31 259.1801 0.96 70 260.1443 0.35 25 261.1998 0.92 67 262.1793 0.26 19 262.5818 0.04 3 263.2075 0.58 42 264.2405 0.34 25 265.1929 0.58 42 266.1514 0.29 21 267.1925 0.76 55 268.2222 0.31 23 269.2198 1.10 80 270.1470 0.41 30 271.1923 0.77 56 272.1700 0.21 15 273.1928 0.54 39 274.1614 0.16 12 275.1833 0.42 31 276.1774 0.26 19 277.1939 0.31 23 278.1577 0.20 15 279.2218 0.49 36 280.2199 0.36 26 281.2154 0.71 52 282.2096 0.44 32 283.2114 0.70 51 284.1870 0.32 23 285.1789 0.47 34 285.6330 0.04 3 286.2596 0.15 11 286.5294 0.05 4 287.2285 0.45 33 287.6473 0.02 1 288.1792 0.16 12 288.6979 0.04 3 289.1740 0.38 28 289.7916 0.10 7 290.2677 0.10 7 291.2453 0.52 38 292.1950 0.15 11 293.1921 0.38 28 294.2471 0.21 15 295.1650 0.55 40 296.1805 0.31 23 297.2080 0.58 42 298.1930 0.32 23 299.1708 0.30 22 300.1680 0.17 12 301.2497 0.21 15 301.5851 0.05 4 302.1867 0.16 12 303.2200 0.26 19 304.1456 0.18 13 305.2326 0.43 31 306.2562 0.13 9 306.6586 0.06 4 307.1913 0.34 25 308.1901 0.22 16 309.2010 0.33 24 309.8021 0.02 1 310.2758 0.22 16 311.2057 0.30 22 312.1654 0.11 8 313.2467 0.26 19 314.1579 0.17 12 314.6706 0.04 3 315.2559 0.38 28 316.1985 0.15 11 316.5691 0.04 3 317.2036 0.34 25 318.2801 0.09 7 319.1669 0.22 16 319.5658 0.03 2 320.2363 0.17 12 321.2213 0.36 26 321.7169 0.04 3 322.2377 0.21 15 323.1697 0.13 9 323.5289 0.03 2 324.2681 0.10 7 324.6244 0.02 1 325.2509 0.21 15 325.4454 0.10 7 326.2443 0.11 8 326.7314 0.07 5 327.2483 0.25 18 327.7592 0.09 7 328.1603 0.06 4 328.6208 0.04 3 329.2537 0.26 19 330.2418 0.19 14 331.2483 0.36 26 331.7735 0.03 2 332.2557 0.19 14 333.3092 0.27 20 334.1952 0.12 9 334.4431 0.05 4 335.2491 0.52 38 336.1843 0.13 9 337.0321 0.09 7 337.2727 0.10 7 337.6588 0.02 1 338.0939 0.06 4 339.2762 0.13 9 340.1854 0.21 15 341.2195 0.17 12 342.2032 0.10 7 343.2242 0.23 17 343.9184 0.02 1 344.3153 0.12 9 345.2579 0.27 20 346.2586 0.31 23 347.2937 0.16 12 348.2070 0.14 10 349.2587 0.17 12 350.1901 0.12 9 351.2481 0.15 11 352.2751 0.11 8 353.3126 0.11 8 354.1656 0.11 8 355.2793 0.18 13 356.2071 0.14 10 356.5988 0.01 1 357.3465 0.26 19 358.2452 0.11 8 359.2762 0.35 25 360.2314 0.14 10 361.2612 0.30 22 362.2733 0.11 8 362.5337 0.02 1 363.2661 0.07 5 363.8690 0.02 1 364.2487 0.05 4 364.5747 0.01 1 365.2820 0.10 7 366.1934 0.14 10 366.5746 0.03 2 367.3387 0.12 9 367.6768 0.04 3 368.4067 0.06 4 368.9519 0.06 4 369.2990 0.14 10 369.5255 0.05 4 370.2198 0.08 6 371.3851 0.16 12 371.8112 0.02 1 372.2951 0.06 4 373.3374 0.23 17 374.2965 0.32 23 375.1708 0.11 8 376.3491 0.13 9 376.6307 0.04 3 377.1804 0.04 3 378.2681 0.04 3 378.7956 0.02 1 379.3575 0.16 12 379.7628 0.03 2 380.3426 0.21 15 380.7122 0.02 1 381.2966 0.17 12 381.7214 0.02 1 382.2283 0.07 5 383.3226 0.20 15 384.2784 0.10 7 384.5826 0.03 2 385.2999 0.16 12 385.9442 0.04 3 386.3574 0.17 12 387.2777 0.33 24 388.2981 0.04 3 389.2903 0.11 8 390.1602 0.07 5 391.2989 0.11 8 391.6302 0.06 4 392.3033 0.12 9 392.8885 0.03 2 393.2960 0.05 4 393.4796 0.03 2 394.3455 0.13 9 395.3174 0.15 11 396.2761 0.06 4 397.3304 0.21 15 397.7919 0.01 1 398.4102 0.18 13 399.3184 0.23 17 399.6067 0.05 4 400.3506 0.15 11 401.2246 0.06 4 401.8566 0.03 2 402.2840 0.09 7 402.9295 0.01 1 403.4568 0.12 9 404.3589 0.04 3 404.5572 0.02 1 405.1537 0.05 4 405.4355 0.05 4 406.3139 0.35 25 407.3788 0.06 4 407.9889 0.04 3 408.3797 0.16 12 408.7795 0.05 4 409.3718 0.09 7 409.8148 0.02 1 410.3415 0.09 7 411.3741 0.24 17 412.3276 0.22 16 413.2812 0.15 11 414.1156 0.14 10 414.3738 0.16 12 415.2142 0.05 4 415.6008 0.02 1 415.7845 0.01 1 416.3413 0.05 4 416.9161 0.03 2 417.3700 0.06 4 417.7238 0.05 4 418.1136 0.05 4 418.5078 0.05 4 419.3575 0.20 15 419.9295 0.05 4 420.3234 0.06 4 420.7411 0.02 1 421.3260 0.05 4 421.6080 0.05 4 422.3943 0.20 15 422.7883 0.02 1 423.4001 0.11 8 424.0956 0.03 2 424.6389 0.02 1 425.3135 0.26 19 426.3987 0.19 14 427.3721 0.42 31 428.2410 0.13 9 428.9457 0.03 2 429.2638 0.09 7 429.5295 0.02 1 429.9283 0.02 1 430.5465 0.05 4 430.8093 0.02 1 431.3992 0.08 6 432.2879 0.02 1 432.6030 0.09 7 433.4918 0.06 4 434.3716 0.07 5 435.1544 0.06 4 435.5309 0.03 2 435.8716 0.04 3 436.3900 0.08 6 437.4584 0.14 10 438.3460 0.15 11 438.6838 0.04 3 439.3593 0.07 5 440.2680 0.17 12 440.7463 0.04 3 441.3846 0.20 15 442.3682 0.20 15 443.2233 0.23 17 443.8094 0.07 5 444.1712 0.09 7 444.5226 0.05 4 445.1805 0.16 12 445.4541 0.08 6 445.8294 0.01 1 446.3633 0.08 6 446.9809 0.08 6 447.4864 0.05 4 448.2941 0.08 6 449.3515 0.20 15 449.9753 0.05 4 450.4884 0.12 9 452.5455 0.16 12 453.3654 0.31 23 454.3066 0.23 17 455.2779 0.19 14 456.2620 0.15 11 457.3985 0.36 26 458.3873 0.99 72 459.0968 0.07 5 459.4777 0.03 2 460.0453 0.02 1 460.3232 0.04 3 460.5667 0.01 1 461.1971 0.03 2 461.4601 0.03 2 462.2325 0.06 4 462.5731 0.05 4 463.4158 0.15 11 463.6908 0.06 4 464.1615 0.06 4 464.5664 0.09 7 465.3794 0.38 28 466.2970 0.11 8 467.0428 0.04 3 467.4240 0.09 7 468.3058 0.12 9 469.3731 0.09 7 469.6886 0.09 7 470.1924 0.18 13 470.4749 0.11 8 470.8248 0.06 4 472.3423 8.12 591 473.4249 0.05 4 473.8167 0.06 4 474.2100 0.05 4 474.4896 0.05 4 475.0310 0.11 8 475.3899 0.07 5 475.8042 0.07 5 476.1916 0.03 2 476.5864 0.06 4 477.3492 0.06 4 478.4113 0.18 13 479.3223 0.09 7 479.8488 0.04 3 480.4248 0.08 6 481.2597 0.07 5 481.7833 0.02 1 482.3785 0.10 7 482.7822 0.02 1 483.3055 0.13 9 484.3326 0.19 14 485.3659 0.72 52 486.1734 0.03 2 486.9017 0.03 2 487.4879 0.05 4 487.9770 0.03 2 488.5289 0.08 6 489.1855 0.05 4 489.6567 0.05 4 490.0949 0.04 3 490.4674 0.03 2 491.3425 0.13 9 492.3134 0.07 5 492.5633 0.03 2 493.3652 0.16 12 494.2479 0.12 9 495.4569 0.14 10 495.6709 0.06 4 496.3039 0.06 4 496.6570 0.05 4 497.3185 0.03 2 497.7944 0.06 4 498.2000 0.04 3 498.9289 0.02 1 499.4392 0.02 1 500.4047 0.07 5 501.3133 0.05 4 502.0722 0.04 3 502.4929 0.03 2 503.4959 0.13 9 504.4301 0.24 17 505.3150 0.03 2 505.5786 0.02 1 506.2179 0.03 2 506.5653 0.03 2 507.1942 0.05 4 507.5881 0.10 7 508.0822 0.05 4 508.4378 0.11 8 509.3398 0.03 2 509.7939 0.06 4 510.4003 0.01 1 510.7527 0.03 2 511.0769 0.01 1 511.6415 0.04 3 512.0687 0.01 1 512.4914 0.01 1 512.8200 0.02 1 513.2069 0.02 1 513.6357 0.02 1 514.0286 0.03 2 514.4633 0.04 3 514.8936 0.02 1 515.1520 0.02 1 515.6301 0.04 3 516.4788 0.09 7 516.9882 0.02 1 517.4634 0.14 10 518.5348 0.24 17 519.4523 0.56 41 519.8931 0.08 6 520.4446 0.13 9 520.7644 0.05 4 521.4519 0.14 10 522.0736 0.04 3 522.4144 0.13 9 523.1647 0.07 5 523.8538 0.06 4 524.4039 0.03 2 525.2545 0.03 2 525.5056 0.01 1 525.9406 0.06 4 526.8719 0.03 2 527.2248 0.05 4 527.5956 0.03 2 528.3655 0.09 7 528.6541 0.04 3 529.4376 0.07 5 530.0507 0.04 3 530.5576 0.05 4 530.9254 0.11 8 531.4592 0.29 21 532.3370 0.10 7 533.4677 0.26 19 534.4383 0.31 23 534.8541 0.06 4 535.5121 0.57 42 536.4231 0.33 24 537.1336 0.07 5 537.4717 0.04 3 538.2435 0.05 4 538.5771 0.04 3 539.3506 0.03 2 539.7784 0.03 2 541.1219 0.15 11 542.4147 0.13 9 543.3738 0.24 17 546.5298 3.47 253 547.5355 0.85 62 549.4858 13.72 999 550.6293 0.31 23 551.7962 0.28 20 553.4544 0.30 22 564.4062 99.96 999 566.0281 9.65 703 567.1193 4.09 298 568.0612 1.95 142 569.4515 0.77 56 570.8000 0.41 30 571.9738 0.23 17 573.2747 0.13 9 //