MassBank Record: MSBNK-Kyoto_Univ-CA000022
ACCESSION: MSBNK-Kyoto_Univ-CA000022
RECORD_TITLE: alpha-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] CA000022.jpg
CH$NAME: alpha-Carotene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H56
CH$EXACT_MASS: 536.43820
CH$SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)C(C)=CCC1)C)C
CH$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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
CH$LINK: CAS
7488-99-5
CH$LINK: CHEBI
28425
CH$LINK: KEGG
C05433
CH$LINK: LIPIDBANK
VCA0009
CH$LINK: NIKKAJI
J5.728B
CH$LINK: PUBCHEM 7797
CH$LINK: INCHIKEY
ANVAOWXLWRTKGA-JLTXGRSLSA-N
CH$LINK: COMPTOX
DTXSID00893712
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$FOCUSED_ION: BASE_PEAK 105.0919
MS$FOCUSED_ION: PRECURSOR_M/Z 536.44
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=105.0919). set 999 for peak(m/z=536.5389,rel=8949).
PK$SPLASH: splash10-000i-2920050000-2310dd15b9becc3ecaeb
PK$NUM_PEAK: 725
PK$PEAK: m/z int. rel.int.
8.1505 0.03 3
11.5499 0.01 1
12.9915 0.01 1
15.0176 0.02 2
22.9901 0.04 4
25.0076 0.01 1
26.0134 0.06 5
27.0246 0.36 32
28.0317 0.05 4
29.0353 0.40 36
29.3932 0.01 1
30.0198 0.01 1
36.3425 0.01 1
37.0126 0.05 4
38.0071 0.13 12
38.2084 0.01 1
38.4404 0.01 1
39.0212 1.00 90
40.0314 0.17 15
41.0388 2.39 214
42.0095 0.03 3
42.7376 0.01 1
43.0519 0.99 89
44.0305 0.01 1
45.0274 0.01 1
48.0016 0.01 1
48.9666 0.02 2
50.0125 0.34 30
50.5553 0.01 1
51.0229 0.74 66
51.6118 0.01 1
52.0401 0.30 27
53.0429 1.27 114
54.0756 0.04 4
55.0565 4.01 359
56.0558 0.12 11
56.4125 0.01 1
57.0746 0.35 31
59.0719 0.01 1
61.0324 0.03 3
61.3876 0.01 1
62.0335 0.15 13
62.6105 0.02 2
63.0400 0.70 63
64.0470 0.14 13
65.0428 1.14 102
66.0542 0.21 19
66.4177 0.01 1
67.0553 1.80 161
68.0694 0.08 7
68.4925 0.02 2
69.0754 4.31 386
69.6976 0.01 1
70.0826 0.05 4
70.5659 0.01 1
71.1015 0.04 4
73.0281 0.02 2
74.0050 0.10 9
75.0684 0.27 24
76.0319 0.18 16
76.3164 0.01 1
77.0433 3.79 339
77.5166 0.05 4
78.0430 0.76 68
78.4173 0.03 3
79.0566 3.47 311
79.7561 0.03 3
80.0596 0.46 41
81.0752 4.95 443
82.0429 0.07 6
82.5647 0.02 2
83.0811 0.60 54
83.7409 0.01 1
84.0576 0.02 2
84.6829 0.01 1
85.0614 0.01 1
86.0227 0.06 5
86.5623 0.01 1
87.0250 0.09 8
88.0523 0.12 11
89.0343 0.31 28
89.5261 0.02 2
90.0828 0.12 11
91.0743 7.94 711
92.0693 0.92 82
93.0964 5.43 486
94.1011 0.37 33
95.1067 3.54 317
96.0939 0.05 4
96.4357 0.02 2
97.1188 0.16 14
98.0434 0.06 5
99.0568 0.04 4
99.3840 0.01 1
100.0452 0.03 3
101.1063 0.19 17
101.5841 0.02 2
102.0623 0.49 44
102.3538 0.04 4
103.0794 1.45 130
103.5150 0.03 3
104.0803 0.65 58
105.0919 11.16 999
106.0916 0.97 87
107.1085 4.32 387
108.1127 0.30 27
108.3923 0.02 2
109.1121 1.37 123
110.0074 0.03 3
111.0803 0.08 7
111.6148 0.02 2
112.0726 0.02 2
113.0533 0.10 9
113.5159 0.06 5
114.2401 0.09 8
115.0662 4.08 365
116.0643 1.51 135
117.0797 4.26 381
118.0781 0.88 79
119.0910 9.26 829
120.1001 0.93 83
121.1025 3.30 295
122.0931 0.53 47
122.6094 0.04 4
123.1114 3.82 342
124.0606 0.10 9
124.4398 0.03 3
124.7473 0.07 6
125.0549 0.06 5
126.0090 0.21 19
127.0578 1.39 124
128.0584 4.09 366
129.0615 5.71 511
129.6331 0.04 4
130.0698 1.92 172
131.0820 5.49 491
132.0886 1.25 112
132.5238 0.06 5
133.0938 4.11 368
134.0858 0.34 30
135.1098 0.60 54
135.5521 0.01 1
136.0675 0.11 10
137.1208 0.33 30
137.4532 0.05 4
137.6884 0.02 2
138.0629 0.06 5
138.4525 0.03 3
139.0534 0.48 43
139.5991 0.02 2
140.0800 0.21 19
141.0562 3.83 343
141.5637 0.05 4
142.0741 3.40 304
143.0793 6.24 559
144.0965 2.14 192
145.1010 6.85 613
146.1132 0.50 45
147.1237 2.09 187
147.6859 0.01 1
148.0791 0.08 7
148.4232 0.03 3
149.1323 0.28 25
149.7134 0.03 3
150.0553 0.12 11
151.1035 0.37 33
152.0773 1.48 132
153.0876 2.22 199
154.0906 1.22 109
155.1081 4.43 397
156.1168 2.28 204
157.1208 5.47 490
158.1546 0.99 89
159.1506 2.97 266
160.1598 0.24 21
160.5999 0.01 1
161.1574 0.92 82
161.5011 0.04 4
162.2703 0.05 4
163.1161 0.33 30
163.7120 0.06 5
164.1062 0.18 16
165.1141 3.18 285
165.6689 0.07 6
166.1217 1.28 115
167.1122 2.78 249
168.1323 1.27 114
169.1476 3.85 345
170.1305 1.22 109
171.1500 2.70 242
172.1480 0.35 31
172.6750 0.10 9
173.1605 1.28 115
174.1168 0.26 23
175.1571 0.91 81
175.6990 0.03 3
176.0979 0.25 22
177.1632 0.77 69
178.1010 1.56 140
179.1147 2.59 232
180.1052 1.12 100
181.1271 3.09 277
182.1300 1.26 113
183.1307 3.29 295
184.1656 0.62 56
185.1507 1.60 143
185.5897 0.06 5
186.1462 0.49 44
186.5868 0.06 5
187.1633 0.68 61
188.1347 0.23 21
189.1067 0.86 77
190.0749 0.43 38
191.0984 1.16 104
192.1112 1.10 98
193.1245 2.25 201
194.1286 1.13 101
194.4727 0.09 8
195.1331 3.18 285
196.1396 0.80 72
197.1424 2.37 212
197.6447 0.07 6
198.1598 0.42 38
198.6173 0.03 3
199.1552 0.80 72
200.1496 0.29 26
201.1854 0.54 48
202.1188 0.84 75
203.1161 1.00 90
204.1364 0.44 39
204.6390 0.02 2
205.1275 0.99 89
206.1347 0.86 77
207.1296 1.86 167
208.1702 0.68 61
209.1603 2.19 196
209.6259 0.02 2
210.1721 0.45 40
211.1788 1.17 105
211.7183 0.04 4
212.1915 0.24 21
213.1791 0.37 33
214.1658 0.16 14
214.5174 0.02 2
215.1443 0.96 86
215.6039 0.02 2
216.1474 0.34 30
216.4581 0.07 6
217.1395 0.67 60
217.5725 0.02 2
218.1703 0.28 25
219.1519 0.77 69
219.5782 0.05 4
220.1751 0.54 48
221.1845 1.24 111
222.1971 0.38 34
223.2002 1.00 90
224.2122 0.24 21
224.5149 0.04 4
225.2082 0.49 44
226.1534 0.29 26
227.1998 0.33 30
228.1783 0.37 33
229.1672 0.70 63
230.1806 0.32 29
231.1802 0.56 50
231.5305 0.04 4
232.1858 0.36 32
233.1690 0.72 64
233.7833 0.03 3
234.2409 0.48 43
235.2019 0.86 77
236.2018 0.27 24
237.2306 0.59 53
238.2055 0.23 21
238.6352 0.03 3
239.2093 0.58 52
239.7963 0.06 5
240.2177 0.34 30
240.5934 0.04 4
241.2150 0.34 30
242.1640 0.28 25
242.5800 0.04 4
243.2162 0.52 47
244.1458 0.28 25
245.1988 0.38 34
246.2091 0.23 21
246.7416 0.02 2
247.2226 0.55 49
248.2021 0.19 17
249.2406 0.56 50
250.2387 0.13 12
250.7257 0.03 3
251.2500 0.36 32
252.2343 0.19 17
253.2304 0.47 42
254.2254 0.19 17
255.2250 0.25 22
255.6639 0.04 4
256.2076 0.17 15
256.6237 0.01 1
257.2020 0.29 26
258.1837 0.18 16
259.2418 0.44 39
260.2370 0.12 11
260.7628 0.03 3
261.2368 0.46 41
262.2556 0.07 6
262.6336 0.02 2
263.2646 0.39 35
263.8123 0.04 4
264.3716 0.12 11
265.2633 0.43 38
265.7020 0.04 4
266.3004 0.21 19
267.2894 0.40 36
267.8712 0.09 8
268.3079 0.15 13
269.2535 0.37 33
269.6257 0.02 2
270.1964 0.10 9
271.2531 0.24 21
272.2468 0.06 5
273.2796 0.18 16
274.2508 0.11 10
275.2366 0.24 21
275.7260 0.01 1
276.2327 0.08 7
276.5682 0.01 1
277.2910 0.22 20
277.8109 0.02 2
278.2444 0.08 7
278.6377 0.04 4
279.2701 0.31 28
279.7556 0.01 1
280.2513 0.09 8
281.2933 0.23 21
282.2822 0.10 9
282.7503 0.01 1
283.2269 0.10 9
284.2780 0.03 3
285.2573 0.14 13
285.6577 0.03 3
286.2527 0.09 8
286.8017 0.03 3
287.2916 0.22 20
288.2629 0.09 8
288.5916 0.05 4
289.2893 0.16 14
289.5848 0.03 3
290.2610 0.15 13
290.8350 0.03 3
291.2777 0.15 13
291.8460 0.01 1
292.2427 0.09 8
293.3003 0.19 17
293.7736 0.05 4
294.2426 0.08 7
294.6582 0.01 1
295.2413 0.08 7
296.1869 0.06 5
297.1125 0.04 4
297.4157 0.02 2
298.2187 0.02 2
299.2400 0.10 9
300.2513 0.05 4
300.7051 0.01 1
301.2456 0.13 12
301.6011 0.02 2
302.2126 0.07 6
303.3112 0.22 20
304.1904 0.08 7
305.2852 0.12 11
306.2862 0.06 5
306.8142 0.01 1
307.3409 0.12 11
307.7027 0.01 1
308.3061 0.04 4
309.2093 0.08 7
310.3442 0.04 4
310.6120 0.06 5
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312.2078 0.04 4
312.8132 0.03 3
313.2651 0.11 10
314.2734 0.04 4
314.4806 0.02 2
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315.3094 0.09 8
316.2861 0.05 4
317.3326 0.24 21
318.3040 0.10 9
319.3233 0.12 11
320.3196 0.12 11
320.7982 0.02 2
321.2986 0.15 13
322.3127 0.08 7
322.6000 0.02 2
323.4111 0.04 4
324.2630 0.01 1
324.9703 0.02 2
325.2934 0.09 8
326.3060 0.02 2
326.7377 0.02 2
327.2304 0.08 7
327.4955 0.03 3
328.4303 0.06 5
329.3767 0.11 10
329.8159 0.02 2
330.2827 0.05 4
330.7858 0.03 3
331.3193 0.14 13
332.3358 0.15 13
333.3641 0.16 14
334.2794 0.09 8
334.8423 0.01 1
335.3762 0.06 5
336.1234 0.03 3
336.3077 0.01 1
337.3206 0.02 2
337.7227 0.02 2
338.2060 0.02 2
338.6545 0.02 2
338.9681 0.02 2
339.3223 0.05 4
339.8145 0.02 2
340.2544 0.03 3
340.8105 0.01 1
341.3376 0.06 5
342.2976 0.04 4
342.8045 0.02 2
343.3304 0.11 10
344.2092 0.06 5
344.8296 0.04 4
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346.3466 0.15 13
347.3175 0.10 9
347.7884 0.03 3
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349.0153 0.02 2
349.3177 0.04 4
350.2163 0.03 3
351.2295 0.04 4
353.2310 0.02 2
353.5072 0.02 2
354.3751 0.03 3
355.3755 0.06 5
356.3571 0.01 1
356.7599 0.01 1
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357.7315 0.01 1
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358.7222 0.02 2
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359.9865 0.03 3
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379.0843 0.02 2
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399.9689 0.08 7
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521.5511 1.11 99
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525.0839 0.10 9
525.8297 0.17 15
526.0792 0.12 11
526.7491 0.11 10
527.5577 0.17 15
528.5458 0.18 16
529.5735 0.26 23
536.5389 99.97 999
539.0740 1.13 101
539.7706 0.57 51
540.7175 0.23 21
541.7805 0.12 11
542.2675 0.09 8
542.8523 0.08 7
543.3613 0.06 5
543.9242 0.04 4
//
