MassBank Record: MSBNK-Kyoto_Univ-CA000023
ACCESSION: MSBNK-Kyoto_Univ-CA000023
RECORD_TITLE: beta-Carotene; FAB-EBEB; MS2; m/z: 536.44; [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. doi:10.5702/massspec.48.32
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000023.jpg
CH$NAME: beta-Carotene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56
CH$EXACT_MASS: 536.43820
CH$SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C(C)1)C(C)(C)CCC1)C)C
CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
CH$LINK: CAS
7235-40-7
CH$LINK: CHEBI
17579
CH$LINK: KEGG
C02094
CH$LINK: LIPIDBANK
VCA0001
CH$LINK: NIKKAJI
J3.095C
CH$LINK: PUBCHEM 5178
CH$LINK: INCHIKEY
OENHQHLEOONYIE-JLTXGRSLSA-N
CH$LINK: COMPTOX
DTXSID3020253
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$FOCUSED_ION: BASE_PEAK 105.0893
MS$FOCUSED_ION: PRECURSOR_M/Z 536.44
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0893). set 999 for peak(m/z=536.5316,rel=14146).
PK$SPLASH: splash10-000i-2920070000-920048a7bbca7549e0d1
PK$NUM_PEAK: 723
PK$PEAK: m/z int. rel.int.
0.0114 0.02 3
0.1145 0.04 6
3.6652 0.01 1
4.0879 0.01 1
6.2086 0.01 1
14.6310 0.01 1
15.0247 0.02 3
15.7278 0.01 1
24.9815 0.01 1
25.9949 0.03 4
27.0148 0.27 38
28.0226 0.04 6
29.0326 0.30 42
29.5899 0.03 4
35.8046 0.01 1
36.9737 0.03 4
38.0151 0.10 14
39.0161 0.88 125
40.0324 0.09 13
40.4716 0.01 1
41.0337 1.94 275
42.0313 0.03 4
43.0477 0.86 122
43.9968 0.01 1
44.5197 0.02 3
45.8136 0.01 1
47.8138 0.01 1
48.0880 0.01 1
48.9763 0.03 4
50.0135 0.23 33
51.0262 0.45 64
51.4333 0.01 1
52.0423 0.20 28
53.0374 1.04 147
54.0399 0.04 6
55.0520 3.03 429
56.0592 0.07 10
57.0734 0.34 48
57.7103 0.01 1
58.0288 0.01 1
60.9932 0.03 4
61.4360 0.01 1
62.0196 0.09 13
63.0225 0.39 55
63.2864 0.02 3
63.7194 0.01 1
64.0773 0.07 10
65.0452 0.74 105
65.3979 0.02 3
66.0483 0.12 17
66.6862 0.01 1
67.0564 1.32 187
68.0671 0.05 7
68.7239 0.01 1
69.0671 4.87 689
70.0575 0.07 10
71.1147 0.06 8
72.0255 0.01 1
72.2873 0.01 1
73.0064 0.02 3
74.0219 0.09 13
75.0151 0.16 23
75.2005 0.05 7
75.4515 0.02 3
76.0112 0.12 17
77.0433 2.49 352
77.4397 0.02 3
78.0345 0.46 65
78.5360 0.05 7
79.0542 2.33 330
80.0449 0.23 33
81.0715 2.98 422
82.1047 0.07 10
83.0960 0.75 106
83.6441 0.01 1
84.0949 0.02 3
85.1199 0.04 6
86.0189 0.07 10
87.0325 0.06 8
87.9884 0.06 8
88.2505 0.02 3
89.1035 0.25 35
90.0954 0.13 18
91.0680 5.69 805
92.0630 0.53 75
92.4264 0.02 3
93.0863 3.49 494
94.0872 0.15 21
94.3463 0.01 1
95.0940 2.72 385
96.0633 0.02 3
96.5391 0.03 4
97.1112 0.11 16
98.0549 0.09 13
98.4890 0.04 6
99.0197 0.02 3
100.0285 0.01 1
100.3640 0.01 1
100.7048 0.02 3
101.0780 0.10 14
101.5029 0.02 3
102.0662 0.24 34
102.4532 0.02 3
103.0717 0.94 133
104.0570 0.49 69
105.0893 7.06 999
106.0865 0.69 98
106.4611 0.02 3
107.0929 3.16 447
107.7384 0.01 1
108.0828 0.21 30
108.5732 0.01 1
109.1095 1.18 167
109.4273 0.03 4
110.0061 0.04 6
110.3440 0.02 3
111.0633 0.08 11
111.5259 0.01 1
112.7611 0.02 3
113.0637 0.06 8
113.3521 0.04 6
113.6274 0.04 6
114.1220 0.13 18
115.0583 2.73 386
115.4855 0.05 7
116.0722 0.97 137
117.0692 2.80 396
118.0596 0.51 72
119.0738 6.37 901
119.5035 0.08 11
120.0895 0.64 91
120.4760 0.04 6
121.0933 2.17 307
121.5970 0.01 1
122.0559 0.13 18
122.3943 0.02 3
123.0981 1.11 157
124.0340 0.06 8
125.0402 0.05 7
125.5985 0.01 1
126.0331 0.13 18
126.4732 0.01 1
127.0338 0.86 122
128.0477 3.10 439
129.0481 3.51 497
130.0484 1.34 190
130.3727 0.06 8
131.0713 3.92 555
132.0658 0.72 102
132.3895 0.08 11
133.0817 3.48 492
133.5742 0.01 1
134.0912 0.24 34
134.6260 0.02 3
135.0869 0.50 71
136.0662 0.06 8
136.3172 0.03 4
137.1194 0.49 69
138.0251 0.05 7
138.5188 0.06 8
139.0358 0.40 57
139.5165 0.02 3
140.0868 0.13 18
140.5124 0.05 7
141.0562 2.39 338
141.6017 0.06 8
142.0686 2.28 323
142.4625 0.04 6
143.0780 4.69 664
144.0774 1.47 208
145.0942 4.45 630
146.0955 0.51 72
146.5740 0.04 6
147.1223 1.44 204
147.6736 0.02 3
148.1146 0.15 21
149.0995 0.19 27
149.5014 0.02 3
150.0430 0.20 28
150.5177 0.03 4
151.0693 0.33 47
152.0801 1.12 158
153.0712 1.57 222
154.0618 0.89 126
154.4928 0.03 4
155.0998 3.14 444
156.1058 1.77 250
157.1139 3.67 519
158.1422 0.57 81
158.6174 0.04 6
159.1313 2.39 338
160.1088 0.32 45
161.1394 1.09 154
162.0355 0.08 11
163.1257 0.21 30
164.0674 0.18 25
164.3884 0.04 6
165.1099 2.41 341
166.0996 0.60 85
167.1122 1.67 236
168.1171 0.89 126
169.1186 3.06 433
170.1180 0.80 113
170.6803 0.04 6
171.1416 2.07 293
171.5297 0.06 8
172.1466 0.35 50
173.1328 1.23 174
173.6060 0.02 3
174.1807 0.14 20
174.4209 0.03 4
174.6417 0.02 3
175.1585 0.99 140
176.1077 0.22 31
176.3829 0.03 4
176.6374 0.03 4
177.1618 0.70 99
178.0816 1.32 187
178.4755 0.06 8
179.1035 2.06 291
179.6426 0.04 6
180.0969 0.92 130
181.1075 2.37 335
181.5218 0.06 8
182.1105 0.85 120
183.1237 2.58 365
183.5664 0.04 6
184.1321 0.56 79
185.1298 1.46 207
186.0875 0.22 31
187.1479 0.68 96
187.5621 0.06 8
188.1123 0.13 18
189.1193 0.66 93
190.0763 0.21 30
190.5908 0.05 7
191.0844 0.72 102
191.5654 0.05 7
192.1140 0.80 113
192.5490 0.04 6
193.1189 1.88 266
193.6791 0.05 7
194.1131 1.03 146
195.1205 2.39 338
196.1256 0.45 64
197.1312 2.02 286
198.1035 0.26 37
198.5272 0.03 4
199.1467 0.62 88
200.1623 0.20 28
200.4370 0.05 7
201.1558 0.74 105
202.0849 0.62 88
203.1217 0.97 137
204.0729 0.26 37
204.2959 0.10 14
205.1092 0.99 140
205.5569 0.06 8
206.1093 0.54 76
206.4724 0.03 4
207.1239 1.30 184
208.1348 0.58 82
209.1518 1.44 204
209.5862 0.05 7
210.1453 0.32 45
210.4906 0.02 3
211.1504 0.75 106
211.7424 0.04 6
212.1660 0.19 27
213.1508 0.34 48
214.1572 0.11 16
215.1287 0.45 64
216.1289 0.27 38
216.7009 0.02 3
217.1423 0.52 74
218.1547 0.39 55
218.5070 0.03 4
219.1661 0.58 82
219.6862 0.02 3
220.1879 0.34 48
221.1703 0.83 117
222.1943 0.23 33
222.7505 0.06 8
223.1931 0.57 81
223.6713 0.04 6
224.2222 0.23 33
225.2338 0.57 81
226.1662 0.22 31
227.1557 0.28 40
227.6463 0.02 3
228.1570 0.22 31
228.6464 0.05 7
229.1701 0.44 62
230.1337 0.22 31
230.6305 0.03 4
231.1531 0.49 69
232.1587 0.25 35
232.7044 0.03 4
233.1989 0.68 96
234.1896 0.18 25
234.5802 0.05 7
235.1991 0.47 67
236.1776 0.21 30
237.2121 0.37 52
238.2184 0.16 23
238.6581 0.04 6
239.2264 0.49 69
240.1334 0.19 27
241.2250 0.36 51
242.2240 0.21 30
243.1733 0.48 68
243.6395 0.04 6
244.1945 0.16 23
244.7352 0.04 6
245.1845 0.26 37
245.7583 0.02 3
246.1991 0.17 24
246.4610 0.04 6
247.1797 0.53 75
248.1992 0.30 42
248.7406 0.03 4
249.2277 0.36 51
250.1514 0.09 13
251.2271 0.50 71
252.2057 0.13 18
252.7789 0.02 3
253.2175 0.41 58
253.7279 0.03 4
254.2483 0.15 21
255.2092 0.30 42
256.1918 0.12 17
257.1603 0.32 45
258.2483 0.09 13
259.1758 0.33 47
260.2126 0.16 23
261.2253 0.40 57
262.2226 0.12 17
262.8248 0.03 4
263.2589 0.49 69
263.6183 0.02 3
264.2796 0.08 11
264.5212 0.04 6
265.2172 0.45 64
265.7796 0.01 1
266.3076 0.17 24
266.6299 0.05 7
267.2678 0.35 50
268.2806 0.35 50
269.2348 0.29 41
270.2021 0.08 11
270.7470 0.03 4
271.2214 0.21 30
271.8642 0.03 4
272.2166 0.06 8
272.8380 0.04 6
273.2911 0.22 31
274.2062 0.05 7
275.2553 0.19 27
276.2126 0.08 11
276.8259 0.02 3
277.2536 0.09 13
277.4537 0.05 7
278.2876 0.11 16
278.8206 0.03 4
279.2485 0.20 28
280.2686 0.10 14
280.8379 0.05 7
281.2875 0.38 54
281.5989 0.06 8
282.2058 0.04 6
282.5992 0.01 1
283.1822 0.13 18
283.7654 0.02 3
284.2909 0.04 6
285.1968 0.09 13
285.9012 0.04 6
286.3665 0.08 11
287.2138 0.15 21
287.6965 0.01 1
288.2528 0.04 6
289.2749 0.15 21
290.1904 0.07 10
290.4702 0.02 3
290.7831 0.05 7
291.2316 0.18 25
291.5388 0.02 3
291.7278 0.01 1
292.1692 0.09 13
293.2397 0.16 23
294.3248 0.12 17
295.2789 0.07 10
296.2476 0.05 7
297.2756 0.10 14
297.8807 0.02 3
298.2101 0.03 4
299.1317 0.11 16
299.3772 0.03 4
299.6691 0.02 3
300.2759 0.02 3
301.1878 0.20 28
302.3846 0.04 6
303.2477 0.20 28
304.2772 0.09 13
305.3040 0.22 31
305.7162 0.01 1
306.1994 0.04 6
306.5408 0.01 1
307.3177 0.07 10
308.3105 0.05 7
308.7779 0.03 4
309.1557 0.05 7
309.4698 0.01 1
310.2892 0.04 6
310.7047 0.03 4
311.2187 0.09 13
312.4424 0.01 1
313.2376 0.06 8
313.7127 0.01 1
314.2835 0.09 13
314.7312 0.02 3
315.2688 0.16 23
315.8484 0.01 1
316.2267 0.03 4
317.2616 0.10 14
318.2735 0.03 4
318.8709 0.01 1
319.3030 0.14 20
320.2746 0.09 13
321.3103 0.07 10
321.7991 0.01 1
322.3301 0.09 13
323.3139 0.03 4
324.2891 0.03 4
325.3108 0.05 7
325.5295 0.03 4
326.1799 0.03 4
326.4697 0.04 6
327.2608 0.06 8
328.2766 0.10 14
328.7824 0.01 1
329.2854 0.08 11
330.3567 0.08 11
331.3527 0.16 23
332.1372 0.02 3
332.5795 0.01 1
333.2930 0.21 30
334.2751 0.05 7
335.2238 0.09 13
336.3164 0.02 3
336.7619 0.03 4
337.3380 0.05 7
337.9317 0.04 6
338.4339 0.02 3
338.6705 0.01 1
339.1060 0.05 7
339.4675 0.02 3
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341.8024 0.02 3
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343.6325 0.02 3
343.8722 0.01 1
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344.5841 0.01 1
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346.4033 0.16 23
347.3218 0.17 24
348.3452 0.02 3
349.0139 0.01 1
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350.2541 0.03 4
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358.5811 0.04 6
359.4118 0.23 33
360.2280 0.06 8
360.8537 0.03 4
361.2117 0.01 1
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363.3250 0.02 3
364.3455 0.04 6
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365.5307 0.02 3
366.3042 0.11 16
367.3178 0.09 13
368.0610 0.02 3
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370.3564 0.07 10
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382.3297 0.12 17
382.8426 0.02 3
383.3991 0.20 28
384.3667 0.07 10
385.3592 0.10 14
386.3357 0.09 13
387.4070 0.07 10
387.9493 0.04 6
389.4685 0.02 3
390.2442 0.02 3
390.7123 0.01 1
391.3963 0.05 7
391.7638 0.03 4
392.5601 0.03 4
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393.3215 0.02 3
393.9298 0.01 1
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395.8460 0.01 1
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396.7979 0.01 1
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444.4805 3.62 512
445.1464 0.03 4
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471.2298 0.02 3
472.5194 0.02 3
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514.4394 0.06 8
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518.4683 0.20 28
519.2299 0.12 17
519.8018 0.10 14
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521.5307 1.42 201
522.1421 0.06 8
522.6251 0.10 14
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523.9573 0.07 10
524.9614 0.08 11
526.3055 0.12 17
527.3563 0.11 16
528.1926 0.09 13
528.9546 0.14 20
529.5968 0.14 20
530.9646 0.25 35
536.5316 99.97 999
538.0532 2.33 330
538.7966 1.08 153
539.9824 0.46 65
540.4229 0.22 31
541.2176 0.15 21
541.7717 0.09 13
542.5738 0.07 10
543.7521 0.08 11
//
