MassBank Record: MSBNK-Kyoto_Univ-CA000034
ACCESSION: MSBNK-Kyoto_Univ-CA000034
RECORD_TITLE: Crassostreaxanthin A; FAB-EBEB; MS2; m/z: 598.40; [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
PUBLICATION: Yasuhiro Fujiwara, Takashi Maoka, Masahiro Ookubo and Takao Matsuno, Crassostreaxanthin A and B, Novel marine carotenoids from theoyster Crassostrea gigas, Tetrahedron Lett, 33, 4941-4944 (1992).
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000034.jpg
CH$NAME: Crassostreaxanthin A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H54O4
CH$EXACT_MASS: 598.40221
CH$SMILES: CC(C)(C=1C#CC(C)=CC=CC(=CC=CC=C(C=CC=C(C(CC(O2)(C)C(CC(CC(C)=O)2)C)=O)C)C)C)CC(CC(C)1)O
CH$IUPAC: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,35-,36-,40+/m1/s1
CH$LINK: NIKKAJI
J2.211.920F
CH$LINK: INCHIKEY
KFNGKYUGHHQDEE-AXWOCEAUSA-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$FOCUSED_ION: BASE_PEAK 155.0615
MS$FOCUSED_ION: PRECURSOR_M/Z 598.40
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=155.0615). set 999 for peak(m/z=598.6085,rel=1563).
PK$SPLASH: splash10-052b-1920050000-93b6d3994c0eb5e3b847
PK$NUM_PEAK: 655
PK$PEAK: m/z int. rel.int.
0.0013 0.01 0
1.4963 0.01 0
2.4643 0.01 0
15.0191 0.03 0
26.0120 0.02 0
27.0117 0.17 3
28.0140 0.02 0
29.0190 0.15 2
30.8192 0.02 0
36.9707 0.02 0
37.9830 0.04 1
39.0088 0.34 5
39.9948 0.04 1
41.0216 0.66 10
42.0048 0.05 1
43.0000 8.73 137
44.0072 0.03 0
45.0183 0.05 1
48.9738 0.01 0
49.4188 0.01 0
49.9931 0.08 1
51.0116 0.20 3
52.0139 0.08 1
53.0112 0.33 5
54.0212 0.03 0
55.0247 0.59 9
56.0047 0.02 0
57.0428 0.30 5
58.0194 0.05 1
59.0336 0.06 1
60.9989 0.04 1
62.0131 0.05 1
63.0045 0.21 3
64.0001 0.05 1
65.0136 0.39 6
66.0339 0.08 1
67.0255 0.39 6
68.0374 0.06 1
69.0303 0.97 15
70.0664 0.04 1
71.0168 0.28 4
72.0282 0.02 0
73.0148 0.01 0
73.9905 0.08 1
75.0044 0.12 2
76.0074 0.09 1
77.0174 1.06 17
77.6376 0.01 0
78.0150 0.23 4
79.0235 0.72 11
80.0047 0.08 1
81.0271 0.64 10
81.9967 0.08 1
83.0316 0.39 6
84.0187 0.03 0
85.0232 0.56 9
86.0116 0.06 1
86.5820 0.01 0
86.9999 0.12 2
88.0230 0.05 1
89.0218 0.23 4
89.4287 0.01 0
90.0527 0.07 1
91.0374 2.65 41
92.0407 0.22 3
93.0423 1.01 16
94.0612 0.08 1
94.5510 0.01 0
95.0562 2.32 36
95.6003 0.01 0
96.0296 1.31 20
97.0394 2.87 45
98.0211 0.05 1
99.0268 0.08 1
100.0153 0.04 1
100.3670 0.01 0
101.0127 0.11 2
101.4733 0.01 0
102.0371 0.25 4
103.0399 0.66 10
104.0460 0.29 5
105.0484 2.85 45
106.0597 0.24 4
106.5737 0.01 0
107.0672 1.04 16
108.0482 0.09 1
108.5883 0.01 0
109.0544 0.89 14
109.5941 0.01 0
110.0230 0.09 1
110.5270 0.01 0
111.0482 1.35 21
112.0272 0.11 2
113.0629 33.91 530
114.0295 0.22 3
115.0303 2.28 36
116.0298 0.70 11
117.0394 1.60 25
117.5704 0.01 0
118.0320 0.28 4
119.0433 3.36 53
120.0246 0.24 4
121.0518 0.95 15
122.0030 0.16 3
122.4691 0.01 0
123.0259 0.41 6
124.0028 0.03 0
125.0256 0.18 3
126.0124 0.19 3
127.0222 0.99 15
128.0188 2.80 44
129.0167 2.67 42
129.5466 0.03 0
130.0305 0.82 13
131.0281 1.96 31
132.0284 0.27 4
132.5573 0.04 1
133.0299 1.26 20
134.0108 0.16 3
134.3589 0.02 0
135.0177 0.97 15
135.5704 0.01 0
136.0038 0.08 1
136.4097 0.01 0
137.0292 0.47 7
137.6656 0.02 0
138.0271 0.06 1
139.0158 0.85 13
140.0101 0.20 3
141.0156 2.29 36
142.0238 1.89 30
143.0346 2.90 45
144.0287 0.77 12
145.0416 1.98 31
146.0230 0.37 6
147.0291 2.84 44
147.5895 0.03 0
148.0199 0.18 3
149.0517 0.38 6
150.0105 0.16 3
151.0264 0.46 7
152.0390 1.36 21
153.0406 2.55 40
154.0461 0.89 14
155.0615 63.89 999
156.0539 1.59 25
157.0667 2.57 40
158.0714 0.64 10
159.0635 1.57 25
160.0790 0.26 4
161.0713 0.77 12
162.0420 0.08 1
163.0690 0.32 5
164.0774 0.24 4
165.0625 3.22 50
166.0725 0.90 14
166.4725 0.07 1
167.0788 2.01 31
168.0888 0.73 11
169.0982 2.13 33
170.1039 0.75 12
171.1042 1.55 24
172.0902 0.38 6
173.1160 1.09 17
174.0717 0.17 3
175.0991 0.30 5
176.0743 0.31 5
177.1001 0.40 6
178.0751 1.71 27
179.0736 2.64 41
180.0833 1.02 16
181.0862 2.40 38
182.0958 0.83 13
183.0863 1.76 28
184.1124 0.40 6
185.0754 0.81 13
186.0755 0.20 3
186.5179 0.04 1
187.0868 0.40 6
188.0684 0.16 3
189.0642 0.93 15
190.0713 0.43 7
191.0760 1.78 28
192.0722 1.15 18
193.0750 2.43 38
194.0815 1.07 17
195.0856 2.36 37
196.0841 0.62 10
197.0939 1.46 23
198.0874 0.25 4
199.0830 0.52 8
199.5519 0.03 0
200.0623 0.25 4
201.1111 0.33 5
202.0669 0.99 15
203.0631 1.15 18
203.4808 0.05 1
204.0783 0.43 7
205.0818 1.31 20
206.0826 0.99 15
207.0918 2.10 33
208.1029 0.91 14
209.1069 1.49 23
210.0913 0.37 6
211.1055 0.88 14
212.0987 0.18 3
213.1139 0.48 8
214.0925 0.16 3
214.6068 1.18 18
215.0856 1.30 20
216.0960 0.65 10
217.1101 1.30 20
218.1169 0.54 8
219.1056 1.27 20
220.1334 0.63 10
221.1369 1.50 23
222.1331 0.52 8
223.1515 1.06 17
224.1393 0.33 5
225.1446 0.54 8
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227.1612 0.38 6
228.1351 0.47 7
229.1266 1.07 17
230.1465 0.48 8
231.1449 1.28 20
232.1656 0.65 10
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235.1745 0.85 13
236.1723 0.29 5
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238.1660 0.16 3
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243.1537 0.89 14
244.1514 0.46 7
245.1620 1.04 16
246.1620 0.58 9
247.1670 1.22 19
248.1880 0.35 5
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250.1483 0.23 4
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252.1333 0.31 5
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254.1604 0.20 3
255.1572 0.70 11
256.1684 0.48 8
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258.1778 0.32 5
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260.1649 0.35 5
261.1861 0.87 14
262.2092 0.16 3
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265.1549 0.47 7
266.1447 0.25 4
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268.1597 0.33 5
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270.1712 0.34 5
270.6754 0.14 2
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272.1933 0.31 5
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274.1772 0.22 3
275.1917 0.39 6
276.1686 0.20 3
277.1944 0.32 5
277.6612 0.02 0
278.2020 0.13 2
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280.1661 0.20 3
280.5515 0.03 0
281.1982 0.66 10
282.2100 0.31 5
283.1686 0.53 8
284.1920 0.25 4
285.1795 0.45 7
286.1829 0.18 3
287.1898 0.36 6
288.2237 0.11 2
289.2200 0.29 5
290.1614 0.10 2
291.1724 0.23 4
292.2042 0.08 1
293.1858 0.31 5
294.2093 0.22 3
295.1775 0.36 6
296.2011 0.20 3
297.1666 0.41 6
298.1859 0.12 2
299.1850 0.37 6
300.1591 0.15 2
301.1934 0.28 4
302.1837 0.09 1
303.1647 0.19 3
304.1475 0.05 1
305.1717 0.19 3
306.1929 0.08 1
307.1922 0.29 5
308.2012 0.13 2
309.1899 0.22 3
310.1677 0.11 2
311.1868 0.37 6
311.6047 0.03 0
312.1461 0.16 3
313.1878 0.36 6
314.1268 0.14 2
315.1912 0.32 5
316.1845 0.09 1
317.1907 0.15 2
318.1732 0.04 1
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320.1295 0.07 1
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322.2039 0.06 1
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323.6921 0.02 0
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326.2600 0.10 2
327.2063 0.26 4
328.2385 0.09 1
329.1993 0.18 3
330.2621 0.08 1
330.6561 0.02 0
331.2249 0.20 3
332.2499 0.08 1
332.5773 0.02 0
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334.2878 0.08 1
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580.6705 3.82 60
581.7072 0.27 4
583.6519 2.81 44
584.5745 0.16 3
598.6085 99.97 999
601.9080 1.31 20
603.3197 0.59 9
//
