MassBank Record: MSBNK-Kyoto_Univ-CA000062
ACCESSION: MSBNK-Kyoto_Univ-CA000062
RECORD_TITLE: Heteroxanthin; 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: Takashi Maoka, Yasuhiro Fujiwara, Keiji Hashimoto, and Naoshige Akimoto, Carotenoids in Three Species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam), J. Agric. Food Chem., 53, 8357-8364 (2005).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000062.jpg
CH$NAME: Heteroxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56O4
CH$EXACT_MASS: 600.41786
CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C(C)(O)2)(C(C)(C)CC(O)C2)O)C)C)CC(CC(C)1)O
CH$IUPAC: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1
CH$LINK: CAS
29488-00-4
CH$LINK: NIKKAJI
J2.405.062I
CH$LINK: INCHIKEY
ZEXQVPRPMQVOFT-DGDOQUKGSA-N
AC$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 582.5742
MS$FOCUSED_ION: PRECURSOR_M/Z 600.42
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=582.5742). set 999 for peak(m/z=600.3054,rel=1586).
PK$SPLASH: splash10-0zgl-2941010000-0d3574016cffcba72187
PK$NUM_PEAK: 604
PK$PEAK: m/z int. rel.int.
0.0034 0.02 0
1.0214 0.02 0
1.2822 0.01 0
2.9262 0.01 0
3.1217 0.01 0
6.0906 0.03 0
7.0792 0.01 0
7.1685 0.01 0
9.4279 0.02 0
12.0153 0.01 0
13.0264 0.01 0
14.0298 0.06 1
15.0370 0.31 5
16.0475 0.01 0
16.3434 0.01 0
17.3731 0.02 0
19.0415 0.03 0
19.3756 0.01 0
20.0382 0.01 0
21.0742 0.01 0
23.0157 0.02 0
24.3425 0.01 0
24.4745 0.01 0
25.0079 0.03 0
25.6133 0.01 0
26.0382 0.28 4
27.0426 2.18 35
28.0477 0.18 3
29.0508 2.50 40
30.0372 0.03 0
31.0375 0.40 6
34.5751 0.04 1
35.9430 0.01 0
37.0130 0.17 3
37.4011 0.01 0
38.0327 0.49 8
38.6089 0.01 0
39.0424 4.16 66
40.0521 0.42 7
40.3949 0.01 0
41.0535 9.19 146
41.3978 0.04 1
42.0474 0.43 7
43.0300 29.84 473
44.0333 0.28 4
45.0428 0.53 8
45.4066 0.02 0
46.0380 0.01 0
47.0113 0.10 2
47.8816 0.01 0
48.3791 0.01 0
49.0148 0.07 1
49.6182 0.01 0
50.0267 1.03 16
50.5811 0.01 0
51.0307 2.39 38
52.0395 0.73 12
53.0386 3.96 63
53.5647 0.01 0
54.0481 0.24 4
55.0440 11.06 175
56.0366 0.35 6
56.4044 0.01 0
57.0573 6.56 104
58.0491 0.24 4
59.0445 2.19 35
59.5329 0.01 0
60.0495 0.02 0
60.6412 0.03 0
61.0259 0.62 10
62.0260 0.77 12
62.4485 0.02 0
63.0295 2.61 41
64.0236 0.53 8
64.3596 0.03 0
65.0369 4.03 64
66.0543 0.67 11
66.5243 0.03 0
67.0443 6.96 110
67.6706 0.01 0
68.0509 0.37 6
69.0371 13.21 210
70.0218 0.93 15
70.4886 0.05 1
71.0331 5.17 82
72.0262 0.05 1
72.3443 0.02 0
73.0254 0.38 6
73.4635 0.01 0
74.0188 1.03 16
74.4467 0.01 0
75.0221 1.57 25
76.0274 0.95 15
77.0293 14.78 235
77.5701 0.11 2
78.0357 2.86 45
79.0426 13.27 211
80.0420 2.23 35
81.0443 16.55 263
81.5293 0.05 1
82.0282 0.85 13
83.0562 25.54 405
84.0671 0.43 7
85.0406 17.00 270
86.0220 0.86 14
87.0221 7.79 124
88.0179 0.76 12
89.0596 2.63 42
90.0294 0.94 15
91.0544 35.75 567
91.6707 0.09 1
92.0561 3.12 50
93.0615 20.50 325
93.6314 0.06 1
94.0610 1.54 24
94.4485 0.08 1
95.0653 14.86 236
96.0465 1.45 23
97.0587 4.92 78
97.6236 0.02 0
98.0442 1.27 20
99.0399 2.21 35
99.6195 0.03 0
100.0640 0.22 3
101.0556 1.15 18
102.0547 2.91 46
103.0669 8.34 132
104.0671 3.44 55
105.0719 43.97 698
106.0759 4.05 64
107.0831 20.94 332
107.5860 0.19 3
108.0751 1.97 31
109.0812 13.45 213
110.0721 0.85 13
110.5316 0.10 2
111.0718 5.54 88
112.0845 0.51 8
113.0677 4.75 75
114.0554 1.23 20
115.0617 25.07 398
116.0582 8.27 131
117.0663 20.83 331
118.0644 4.04 64
119.0727 41.76 663
120.0682 3.78 60
121.0766 18.01 286
122.0721 2.10 33
123.0662 11.25 179
123.5522 0.10 2
124.0674 0.75 12
125.0700 15.43 245
126.0566 2.44 39
127.0561 11.47 182
128.0570 30.07 477
129.0577 34.28 544
130.0612 12.20 194
131.0688 29.29 465
132.0704 5.85 93
133.0762 23.49 373
134.0730 2.28 36
135.0740 9.28 147
136.0615 1.36 22
137.0604 4.15 66
138.0562 0.98 16
139.0663 7.89 125
140.0820 2.10 33
141.0591 27.55 437
142.0608 22.40 355
143.0695 38.57 612
144.0719 11.02 175
145.0798 36.60 581
146.0784 3.74 59
147.0884 16.55 263
147.5960 0.34 5
148.0713 1.61 26
149.0892 4.95 79
150.0770 1.65 26
151.0746 5.81 92
152.0792 14.82 235
153.0802 18.17 288
154.0837 8.28 131
155.0896 30.83 489
156.0979 17.17 272
157.0996 36.40 578
158.1008 8.58 136
159.1058 20.06 318
160.1177 3.45 55
161.1050 6.75 107
162.1246 1.10 17
163.1076 4.08 65
164.1139 2.87 46
165.1000 31.94 507
166.1064 10.74 170
167.1166 22.83 362
168.1202 9.39 149
169.1290 26.96 428
170.1356 9.31 148
171.1419 21.08 334
172.1319 3.85 61
173.1468 11.79 187
174.1322 1.85 29
175.1319 5.08 81
176.1143 4.24 67
177.1411 4.62 73
178.1067 19.13 304
179.1092 27.97 444
180.1200 12.02 191
181.1179 29.72 472
182.1225 9.56 152
183.1293 24.07 382
184.1246 5.83 93
185.1251 10.50 167
186.1202 2.24 36
187.1174 4.82 76
188.1366 2.04 32
189.1076 12.33 196
190.1082 4.84 77
191.1155 18.26 290
192.1051 12.67 201
193.1045 27.09 430
194.1136 12.87 204
195.1127 27.43 435
196.1306 7.55 120
197.1247 18.24 289
198.1346 2.95 47
199.1313 7.03 112
200.1086 2.33 37
201.1110 4.88 77
202.0971 11.65 185
203.1052 13.10 208
204.1138 5.43 86
205.1061 15.57 247
206.1158 11.53 183
207.1229 24.44 388
208.1337 9.96 158
209.1295 20.10 319
210.1351 4.62 73
211.1428 9.15 145
212.1077 1.80 29
213.1287 5.09 81
214.1347 1.63 26
215.1087 13.20 209
216.1281 6.80 108
217.1294 14.40 228
218.1388 5.99 95
219.1411 16.74 266
220.1515 8.30 132
221.1561 21.68 344
222.1644 5.53 88
223.1684 11.28 179
224.1651 2.69 43
225.1715 6.71 106
226.1551 5.14 82
227.1577 5.28 84
228.1561 5.28 84
229.1550 11.30 179
230.1666 5.88 93
231.1678 13.34 212
232.1664 6.74 107
233.1858 20.23 321
234.2060 6.30 100
235.1954 12.26 195
236.2087 3.14 50
237.1942 7.14 113
238.2129 1.76 28
239.1712 7.01 111
240.1875 2.62 42
241.1731 5.84 93
242.1730 3.98 63
243.1717 10.73 170
244.1661 5.48 87
245.1890 13.92 221
246.1873 7.22 115
247.1937 13.73 218
248.2021 4.21 67
249.2108 9.13 145
250.2104 2.31 37
251.1917 4.38 69
252.1732 3.46 55
253.1771 6.12 97
254.1985 2.90 46
255.1983 8.01 127
256.1921 4.18 66
257.2020 10.22 162
258.2106 4.76 76
259.2053 10.29 163
260.2236 3.79 60
261.2171 9.64 153
262.2282 2.36 37
263.2177 5.98 95
264.2357 1.78 28
265.2053 4.80 76
266.1987 2.99 47
267.2098 7.05 112
268.2117 3.04 48
269.2108 7.85 125
270.2180 3.75 60
271.2193 7.32 116
272.2098 3.02 48
273.2273 7.78 123
274.2247 2.84 45
275.2381 5.79 92
276.2014 1.83 29
277.2374 3.90 62
278.2200 1.32 21
279.2200 4.61 73
280.2345 2.15 34
281.2397 7.36 117
282.2626 3.11 49
283.2353 6.34 101
284.2445 2.58 41
285.2461 6.73 107
286.2684 3.15 50
287.2453 4.89 78
288.3029 1.40 22
289.2550 3.76 60
290.2421 1.01 16
291.2452 3.27 52
292.2343 1.05 17
293.2505 3.90 62
294.2286 2.13 34
295.2581 5.05 80
296.2642 1.70 27
297.2436 4.49 71
298.2406 2.01 32
299.2537 5.83 93
300.2686 1.78 28
301.2490 3.84 61
302.2437 1.13 18
302.6519 0.32 5
303.2546 2.26 36
304.2673 0.74 12
305.2564 2.01 32
306.2379 1.03 16
307.2607 3.45 55
308.2521 1.55 25
309.2421 2.53 40
310.2498 1.48 23
311.2497 3.68 58
312.2657 2.16 34
313.2518 3.64 58
314.2191 0.78 12
315.2595 3.36 53
316.2812 0.80 13
317.2602 2.89 46
318.2505 0.73 12
319.2520 2.97 47
320.2602 0.96 15
321.2638 2.17 34
322.2787 1.11 18
323.2827 2.15 34
324.2647 1.08 17
325.2548 2.91 46
326.2641 0.94 15
327.2784 2.50 40
328.2564 0.84 13
329.2679 2.56 41
330.2812 0.59 9
331.3010 3.20 51
332.2972 0.89 14
333.2729 4.30 68
334.2949 1.60 25
335.3123 3.04 48
336.3219 1.03 16
337.2760 1.51 24
338.2874 0.50 8
338.5847 0.21 3
339.2939 1.55 25
340.2433 0.60 10
341.2852 1.85 29
341.7163 0.15 2
342.3813 0.54 9
343.2979 1.82 29
344.3228 0.78 12
345.3016 2.93 46
346.2903 1.66 26
347.2902 4.44 70
348.3158 1.31 21
349.3128 6.99 111
350.2957 0.60 10
351.2916 1.25 20
352.3322 0.59 9
353.3028 1.39 22
354.2959 0.28 4
355.3354 1.30 21
356.3383 0.46 7
357.3207 1.26 20
358.3496 0.83 13
359.3147 2.46 39
360.3072 1.57 25
361.3348 1.95 31
362.3452 1.08 17
363.3300 0.61 10
364.3039 0.29 5
365.3163 1.28 20
366.4096 0.41 7
367.3367 0.71 11
368.3214 0.36 6
369.3109 0.91 14
370.3836 0.24 4
371.3495 1.46 23
372.3443 0.64 10
373.3424 1.87 30
374.3503 1.36 22
375.3231 1.14 18
376.3408 0.42 7
377.3203 0.53 8
378.4134 0.25 4
379.3468 0.76 12
380.3795 0.30 5
381.3710 1.05 17
382.3818 0.30 5
383.3672 1.35 21
384.3160 0.41 7
385.3687 1.30 21
386.3497 0.61 10
387.3260 0.35 6
387.8613 0.07 1
388.4191 0.15 2
389.3237 0.27 4
389.8496 0.11 2
390.3516 0.15 2
391.3156 0.42 7
392.3853 0.20 3
393.3719 0.47 7
393.6310 0.21 3
394.3411 0.32 5
395.3839 0.81 13
396.4109 0.62 10
397.3485 1.29 20
398.3405 0.51 8
399.3775 2.72 43
400.3490 0.90 14
401.3574 2.13 34
402.3835 0.32 5
403.3394 0.33 5
403.8966 0.10 2
404.4330 0.27 4
405.4195 0.31 5
406.4653 0.19 3
407.3527 0.23 4
408.3299 0.16 3
409.4370 0.43 7
410.4192 0.29 5
411.4336 1.10 17
412.4000 0.86 14
413.3770 1.98 31
414.3798 2.88 46
415.4019 1.04 17
416.4753 0.24 4
417.3777 0.30 5
418.3490 0.13 2
419.4211 0.35 6
420.4134 0.10 2
421.3930 0.29 5
422.2174 0.10 2
423.3701 0.47 7
424.3900 0.26 4
425.4100 0.50 8
426.3949 2.16 34
427.3831 1.24 20
428.4114 2.47 39
429.4046 0.97 15
430.4712 0.21 3
431.2617 0.25 4
432.3517 0.17 3
432.8543 0.11 2
433.4242 0.20 3
433.9380 0.09 1
434.3943 0.13 2
434.8633 0.07 1
435.4157 0.38 6
436.3988 0.28 4
437.4012 0.71 11
438.3397 0.23 4
438.6824 0.09 1
439.3999 1.08 17
440.4315 0.27 4
441.3910 1.54 24
442.4099 0.64 10
443.4402 0.36 6
443.8135 0.15 2
444.4288 0.17 3
445.0794 0.10 2
445.4929 0.11 2
446.3407 0.17 3
447.3361 0.39 6
448.2770 0.10 2
448.8060 0.10 2
449.4120 0.35 6
449.7262 0.16 3
450.4076 0.25 4
451.3760 0.35 6
452.4039 0.28 4
453.3597 0.43 7
454.4118 0.48 8
455.3742 0.85 13
456.4168 1.15 18
457.3858 3.08 49
458.4286 0.25 4
459.4411 0.47 7
459.6978 0.22 3
460.3686 0.26 4
461.3957 0.39 6
462.3987 0.50 8
463.4725 0.40 6
463.9171 0.19 3
464.5368 0.17 3
465.4647 0.39 6
466.3932 0.33 5
467.4159 0.48 8
468.4851 0.38 6
469.4182 0.99 16
470.3785 0.41 7
470.7569 0.21 3
473.0869 1.47 23
473.9689 0.63 10
475.4461 0.59 9
476.4727 0.25 4
477.4994 0.41 7
479.1567 0.52 8
480.3858 0.50 8
481.4352 0.89 14
482.4719 0.73 12
483.4574 1.12 18
484.4589 0.62 10
485.4012 0.54 9
486.4125 0.62 10
487.4447 0.52 8
488.4787 0.82 13
490.4746 0.84 13
492.2331 0.40 6
493.5726 0.54 9
495.4529 0.86 14
496.4026 0.63 10
497.4757 1.58 25
498.4383 4.52 72
499.4298 1.13 18
500.4070 1.58 25
501.3665 0.27 4
502.4738 0.61 10
503.2072 0.14 2
503.8010 0.08 1
504.4446 0.15 2
506.1524 0.40 6
508.4319 4.30 68
509.4337 0.44 7
510.6781 0.29 5
511.5211 0.51 8
513.1462 0.64 10
514.4952 0.24 4
515.4622 0.60 10
516.2476 0.14 2
516.6765 0.12 2
517.6949 0.13 2
518.4692 0.13 2
518.8403 0.13 2
519.4058 0.15 2
519.7014 0.10 2
520.3826 0.26 4
521.5299 0.32 5
522.5397 0.18 3
523.5158 0.57 9
524.4503 0.50 8
525.4714 0.57 9
526.4702 0.69 11
527.5299 0.57 9
529.3674 0.27 4
530.1227 0.19 3
531.5322 0.24 4
533.2482 0.23 4
535.4874 0.31 5
537.4460 0.36 6
539.1819 0.40 6
541.4554 2.06 33
542.4375 1.35 21
543.4308 1.61 26
544.3247 0.38 6
545.6777 0.24 4
546.5187 0.28 4
547.2057 0.22 3
548.5508 0.17 3
549.4899 1.70 27
550.5093 0.12 2
551.4277 0.32 5
551.7697 0.15 2
552.4841 0.44 7
553.4282 0.46 7
554.5121 0.64 10
556.4745 1.03 16
557.8733 0.79 13
564.4335 6.09 97
565.4634 1.24 20
567.4861 13.11 208
568.5544 0.75 12
570.0559 0.30 5
571.5720 0.40 6
581.5372 9.81 156
582.5742 62.96 999
583.5373 4.48 71
585.4717 39.23 622
600.3054 99.96 999
604.6089 5.59 89
//
