MassBank Record: MSBNK-Kyoto_Univ-CA000094
ACCESSION: MSBNK-Kyoto_Univ-CA000094
RECORD_TITLE: Phytoene; FAB-EBEB; MS2; m/z: 544.50; [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: Chisato Tode, Takashi Maoka, Makiko Sugiura, Application of LC-NMR to analysis of carotenoids in foods, J. Sep. Sci. 32, 3659-3663 (2009). doi:10.1002/jssc.200900289
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000094.jpg
CH$NAME: Phytoene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H64
CH$EXACT_MASS: 544.50080
CH$SMILES: C(C)(C)=CCCC(C)=CCCC(C)=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
CH$IUPAC: InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
CH$LINK: CAS
540-04-5
CH$LINK: CHEBI
8191
CH$LINK: KEGG
C05413
CH$LINK: LIPIDBANK
VCA1001
CH$LINK: PUBCHEM 7779
CH$LINK: INCHIKEY
YVLPJIGOMTXXLP-KEKOKYSKSA-N
CH$LINK: COMPTOX
DTXSID40202309
AC$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 69.0245
MS$FOCUSED_ION: PRECURSOR_M/Z 544.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=69.0245). set 999 for peak(m/z=544.5237,rel=24706).
PK$SPLASH: splash10-0006-1100090000-5394678efb01043efa07
PK$NUM_PEAK: 512
PK$PEAK: m/z int. rel.int.
0.0552 0.05 12
1.1112 0.01 2
1.1649 0.01 2
4.0429 0.01 2
8.2180 0.01 2
10.9383 0.05 12
12.5410 0.01 2
17.6833 0.03 7
24.5899 0.02 5
26.5742 0.01 2
27.0085 0.06 15
27.3336 0.01 2
27.5517 0.02 5
28.0080 0.02 5
29.0022 0.06 15
29.1348 0.03 7
29.8711 0.01 2
30.9962 0.01 2
36.3317 0.04 10
38.0172 0.02 5
39.0206 0.15 37
39.9668 0.01 2
41.0045 0.38 95
42.0016 0.06 15
43.0354 0.08 20
43.9081 0.01 2
49.9832 0.01 2
50.9603 0.02 5
51.9872 0.07 17
53.0232 0.18 45
54.0145 0.03 7
55.0120 0.39 97
56.0212 0.01 2
56.3803 0.03 7
57.0298 0.11 27
58.2867 0.01 2
59.2876 0.01 2
60.5077 0.01 2
60.8741 0.01 2
64.0442 0.02 5
64.9940 0.06 15
65.9379 0.06 15
66.1019 0.03 7
67.0047 0.20 50
67.5130 0.01 2
67.9914 0.13 32
68.2493 0.02 5
68.5574 0.01 2
69.0245 4.01 999
69.9991 0.10 25
70.9902 0.03 7
72.0545 0.01 2
72.2184 0.01 2
73.0427 0.02 5
75.0237 0.01 2
76.0395 0.01 2
76.9813 0.15 37
77.9920 0.10 25
79.0130 0.38 95
80.0431 0.13 32
80.5037 0.02 5
81.0094 1.68 419
82.0551 0.02 5
83.0203 0.14 35
83.3899 0.01 2
84.1065 0.02 5
84.5683 0.01 2
84.9806 0.02 5
88.0309 0.03 7
88.9966 0.05 12
89.3034 0.01 2
89.9974 0.03 7
90.4227 0.02 5
90.6304 0.02 5
90.9954 0.34 85
92.0185 0.19 47
93.0285 0.71 177
94.0378 0.16 40
94.5151 0.02 5
95.0121 0.52 130
95.4929 0.01 2
96.0357 0.07 17
97.0551 0.07 17
97.7641 0.05 12
98.1344 0.06 15
101.0288 0.02 5
102.4922 0.01 2
103.0605 0.06 15
103.9569 0.09 22
105.0306 0.50 125
106.0279 0.17 42
106.4588 0.05 12
107.0399 0.52 130
107.9609 0.05 12
108.1097 0.02 5
108.3683 0.01 2
109.0729 0.32 80
109.4915 0.01 2
112.6627 0.03 7
112.9626 0.02 5
113.9582 0.01 2
114.9882 0.17 42
115.3644 0.02 5
115.9880 0.07 17
116.1916 0.02 5
116.9774 0.15 37
117.3931 0.01 2
118.0305 0.03 7
119.0293 0.93 232
119.9937 0.14 35
121.0298 0.91 227
122.0648 0.10 25
123.0197 0.15 37
124.0400 0.03 7
124.8154 0.01 2
125.2716 0.01 2
126.9249 0.02 5
127.4293 0.03 7
127.9904 0.06 15
128.4175 0.03 7
129.0210 0.15 37
129.9532 0.09 22
130.2952 0.01 2
131.0307 0.20 50
131.9759 0.06 15
132.9978 0.53 132
133.4733 0.03 7
134.0147 1.02 254
134.9888 0.52 130
135.4023 0.06 15
135.9204 0.08 20
136.4918 0.01 2
137.0106 0.85 212
137.5799 0.02 5
137.9565 0.04 10
139.0721 0.02 5
140.2967 0.03 7
140.9498 0.09 22
142.0238 0.12 30
142.9882 0.16 40
144.0370 0.12 30
145.0156 0.32 80
145.9649 0.04 10
147.0263 0.29 72
147.9417 0.09 22
149.0215 0.14 35
150.6417 0.01 2
151.0189 0.05 12
151.4981 0.01 2
152.9095 0.11 27
153.0929 0.07 17
154.0560 0.06 15
154.9979 0.09 22
156.1174 0.05 12
157.0359 0.15 37
157.5218 0.04 10
158.1116 0.08 20
158.4192 0.03 7
159.0940 0.42 105
160.1146 0.15 37
161.0986 0.24 60
162.0527 0.06 15
163.0770 0.10 25
164.0339 0.05 12
164.9498 0.06 15
166.0138 0.02 5
167.0683 0.03 7
167.8940 0.03 7
169.0918 0.08 20
169.4649 0.05 12
170.0455 0.02 5
171.0835 0.15 37
172.0538 0.15 37
173.0722 0.27 67
174.0927 0.10 25
175.0902 0.07 17
176.0799 0.05 12
177.0814 0.08 20
178.0542 0.07 17
178.9701 0.06 15
180.1290 0.05 12
180.9872 0.06 15
181.7518 0.05 12
182.1813 0.11 27
183.0616 0.06 15
184.0858 0.08 20
185.0768 0.15 37
186.1176 0.05 12
186.5228 0.01 2
187.0661 0.15 37
188.1137 0.12 30
189.0337 0.16 40
189.9654 0.07 17
190.9654 0.04 10
191.7923 0.01 2
192.0520 0.06 15
194.1140 0.03 7
195.0299 0.08 20
195.9237 0.02 5
196.1698 0.03 7
196.9409 0.04 10
197.2693 0.03 7
198.0805 0.07 17
199.0082 0.08 20
200.0328 0.14 35
201.1344 0.19 47
201.6422 0.03 7
202.0493 0.06 15
203.0626 0.07 17
204.0594 0.03 7
205.0011 0.12 30
205.1816 0.05 12
206.1139 0.03 7
207.0069 0.03 7
209.1355 0.03 7
210.0552 0.03 7
210.9426 0.04 10
212.0798 0.04 10
213.0664 0.07 17
213.4073 0.02 5
214.1947 0.06 15
215.1336 0.10 25
216.2343 0.07 17
219.0061 0.03 7
220.5992 0.01 2
221.1844 0.05 12
222.1575 0.01 2
223.0036 0.01 2
224.3070 0.04 10
225.1251 0.04 10
225.3329 0.03 7
226.2193 0.02 5
227.1258 0.09 22
227.7294 0.03 7
227.9425 0.02 5
228.2859 0.06 15
228.6836 0.03 7
229.2403 0.05 12
230.0233 0.01 2
231.1231 0.01 2
231.9410 0.04 10
232.1774 0.06 15
233.0630 0.04 10
234.0277 0.08 20
234.2529 0.07 17
235.0186 0.03 7
236.2036 0.04 10
237.3014 0.03 7
238.1025 0.04 10
238.9727 0.04 10
239.1738 0.03 7
239.9351 0.02 5
240.3144 0.04 10
241.2183 0.07 17
242.2749 0.02 5
243.1319 0.02 5
244.4107 0.05 12
244.9072 0.05 12
245.2281 0.02 5
247.0477 0.04 10
247.2363 0.04 10
247.9147 0.02 5
248.1639 0.02 5
250.0659 0.05 12
251.1803 0.05 12
251.8075 0.02 5
252.1579 0.10 25
253.1244 0.05 12
254.1603 0.02 5
254.8329 0.01 2
255.2356 0.13 32
256.2188 0.06 15
257.3019 0.01 2
258.1759 0.04 10
259.2886 0.03 7
259.6644 0.01 2
259.9795 0.01 2
261.2272 0.02 5
261.8562 0.01 2
262.2337 0.02 5
262.9223 0.04 10
265.3318 0.02 5
267.0883 0.07 17
267.3852 0.04 10
268.0414 0.08 20
268.3929 0.04 10
269.2082 0.08 20
271.4454 0.06 15
272.8286 0.02 5
274.3266 0.03 7
276.1945 0.03 7
276.7579 0.03 7
277.2461 0.04 10
278.1806 0.02 5
280.3112 0.05 12
281.1391 0.03 7
281.9468 0.03 7
282.3645 0.07 17
283.0550 0.02 5
284.0691 0.03 7
285.1809 0.04 10
286.2422 0.03 7
288.0190 0.04 10
289.1290 0.01 2
289.5890 0.04 10
289.9808 0.04 10
290.8749 0.02 5
293.1880 0.02 5
294.2730 0.04 10
295.1534 0.05 12
296.2781 0.03 7
298.1155 0.02 5
298.3554 0.02 5
302.2375 0.04 10
302.6275 0.02 5
304.9098 0.02 5
306.2682 0.04 10
307.1945 0.05 12
309.3200 0.04 10
310.9391 0.05 12
313.4307 0.05 12
316.1247 0.01 2
316.8119 0.04 10
318.0070 0.04 10
318.3311 0.05 12
318.7835 0.07 17
319.1426 0.05 12
320.3339 0.07 17
320.8347 0.01 2
321.4100 0.05 12
323.3599 0.10 25
324.3460 0.08 20
325.5033 0.04 10
325.7386 0.01 2
326.2516 0.04 10
328.3731 0.03 7
329.1203 0.02 5
329.4648 0.01 2
331.2223 0.05 12
332.1801 0.05 12
332.7072 0.02 5
336.2553 0.07 17
337.2051 0.05 12
337.5573 0.03 7
337.7794 0.02 5
338.3158 0.10 25
339.3244 1.62 404
340.0583 0.06 15
340.6548 0.02 5
341.1051 0.04 10
341.7866 0.04 10
342.0483 0.03 7
342.3335 0.02 5
346.8029 0.01 2
348.1992 0.02 5
349.5123 0.04 10
350.2809 0.05 12
352.3516 0.08 20
355.3481 0.05 12
356.0681 0.04 10
361.3101 0.02 5
364.1646 0.06 15
365.0744 0.03 7
367.4049 0.01 2
373.3380 0.03 7
374.1380 0.05 12
375.3675 0.02 5
376.1560 0.06 15
377.2406 0.02 5
378.1509 0.03 7
379.2051 0.03 7
379.9983 0.04 10
380.6303 0.01 2
382.4063 0.05 12
383.0019 0.03 7
385.7115 0.01 2
386.4511 0.02 5
388.3472 0.08 20
391.2420 0.05 12
392.2169 0.04 10
392.4372 0.05 12
393.1039 0.02 5
394.3947 0.01 2
398.5151 0.01 2
401.4181 0.05 12
404.1591 0.08 20
404.4011 0.05 12
405.1272 0.04 10
405.3809 0.01 2
406.4108 0.06 15
407.0915 0.03 7
407.2881 0.03 7
410.4197 0.04 10
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418.3392 0.06 15
420.3128 0.05 12
422.1590 0.02 5
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425.6674 0.03 7
429.6528 0.03 7
431.0673 0.05 12
432.4775 0.05 12
433.8453 0.03 7
434.7342 0.02 5
436.9899 0.04 10
437.6395 0.04 10
440.5969 0.05 12
443.3845 0.04 10
445.0918 0.04 10
446.0256 0.04 10
446.4639 0.05 12
447.4332 0.03 7
447.8098 0.04 10
448.5562 0.04 10
450.0006 0.06 15
450.4102 0.15 37
454.5419 0.04 10
456.3762 0.05 12
456.5745 0.05 12
458.8659 0.02 5
459.6078 0.05 12
460.2468 0.05 12
460.5333 0.04 10
462.3214 0.04 10
464.1347 0.05 12
464.8577 0.03 7
467.3519 0.01 2
470.5110 0.04 10
471.0432 0.02 5
471.2917 0.04 10
471.7093 0.02 5
473.8355 0.04 10
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475.4603 0.06 15
476.2245 0.02 5
479.9650 0.04 10
484.2637 0.04 10
486.3782 0.07 17
486.5870 0.04 10
488.5504 0.03 7
488.8724 0.04 10
496.7181 0.04 10
497.1522 0.01 2
500.0602 0.06 15
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502.4020 0.02 5
502.6677 0.04 10
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504.3765 0.01 2
505.1693 0.02 5
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510.5905 0.03 7
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517.9601 0.04 10
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525.9677 0.07 17
526.5644 0.66 164
527.6375 0.12 30
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528.6121 0.12 30
528.9649 0.03 7
529.5280 0.12 30
530.0146 0.01 2
532.0229 0.04 10
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537.0359 0.02 5
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538.2654 0.04 10
538.9097 0.08 20
539.2524 0.05 12
540.4276 0.13 32
540.8042 0.11 27
544.5237 99.17 999
545.9229 0.90 224
546.4353 0.54 135
547.0872 0.28 70
548.2839 0.12 30
548.9256 0.07 17
549.7612 0.06 15
550.1268 0.03 7
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550.7260 0.01 2
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551.6541 0.01 2
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553.1816 0.01 2
//
