MassBank Record: MSBNK-Kyoto_Univ-CA000103
ACCESSION: MSBNK-Kyoto_Univ-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$LINK: CAS
514-92-1
CH$LINK: INCHIKEY
NESPPCWGYRQEJQ-VATUXEBJSA-N
SP$SCIENTIFIC_NAME: Phaffia rhodozyma
SP$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
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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
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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
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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
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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
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383.3226 0.20 15
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428.2410 0.13 9
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429.5295 0.02 1
429.9283 0.02 1
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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
//
