MassBank Record: MSBNK-Kyoto_Univ-CA000128
ACCESSION: MSBNK-Kyoto_Univ-CA000128
RECORD_TITLE: Sarcinaxanthin; FAB-EBEB; MS2; m/z: 704.55; [M]*+
DATE: 2016.01.19 (Created 2007.10.06, 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] CA000128.jpg
CH$NAME: Sarcinaxanthin
CH$COMPOUND_CLASS: Natural Product; Carotenoid
CH$FORMULA: C50H72O2
CH$EXACT_MASS: 704.55323
CH$SMILES: CC(C=CC=C(C=CC(C(=C)2)C(C)(C)C(CC=C(C)CO)CC2)C)=CC=CC=C(C)C=CC=C(C=CC(C(=C)1)C(C)(C)C(CC=C(C)CO)CC1)C
CH$IUPAC: InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1
CH$LINK: CHEMSPIDER
9116771
CH$LINK: PUBCHEM
CID:10941542
CH$LINK: INCHIKEY
XFXHBQLETDDGGF-XUYZKQIISA-N
AC$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: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 704.4872
MS$FOCUSED_ION: PRECURSOR_M/Z 704.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
PK$SPLASH: splash10-1003-5910000200-0348dc0bc4c2a5a59270
PK$NUM_PEAK: 1691
PK$PEAK: m/z int. rel.int.
11.9667 0.01 0
12.9876 0.01 0
13.9815 0.04 0
14.9998 0.15 1
22.9648 0.48 5
23.8718 0.01 0
24.9718 0.02 0
25.9747 0.25 2
26.9888 2.33 23
27.9944 0.22 2
28.9989 3.98 40
29.2441 0.01 0
29.3662 0.01 0
29.9863 0.05 0
30.9796 0.88 9
32.0180 0.01 0
32.5788 0.01 0
35.9109 0.01 0
36.9600 0.14 1
37.2046 0.01 0
37.6067 0.01 0
37.7089 0.01 0
37.9924 0.39 4
38.3943 0.01 0
38.9815 4.16 42
39.2449 0.01 0
39.4980 0.01 0
39.7204 0.01 0
40.0042 0.37 4
40.4283 0.01 0
40.5972 0.02 0
41.0029 16.24 162
41.3874 0.01 0
41.5119 0.01 0
42.0106 0.19 2
42.3583 0.01 0
42.7065 0.02 0
42.9831 38.66 386
43.4453 0.01 0
43.5708 0.01 0
44.0005 0.13 1
45.0032 0.48 5
45.2537 0.01 0
45.6356 0.01 0
45.9966 0.01 0
47.7367 0.01 0
48.9728 0.08 1
49.3134 0.02 0
49.9698 0.82 8
50.4188 0.01 0
50.9905 2.47 25
51.2008 0.02 0
51.3058 0.02 0
51.6868 0.01 0
51.9980 0.89 9
52.9955 4.32 43
53.9929 0.21 2
55.0028 16.24 162
56.0142 0.17 2
56.1724 0.01 0
56.4316 0.01 0
57.0238 8.22 82
57.3564 0.01 0
57.4806 0.01 0
58.0067 0.19 2
59.0158 0.33 3
59.2302 0.01 0
59.9256 0.01 0
60.3937 0.01 0
60.9804 0.10 1
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62.4356 0.01 0
62.9818 1.67 17
63.2938 0.02 0
63.5731 0.02 0
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64.4059 0.01 0
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65.3503 0.01 0
65.5634 0.03 0
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66.4862 0.01 0
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67.2767 0.02 0
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68.2081 0.01 0
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68.7028 0.01 0
69.0291 31.75 317
69.2748 0.03 0
69.4249 0.01 0
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70.3743 0.01 0
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71.3010 0.02 0
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77.4024 0.07 1
77.6599 0.07 1
77.9999 2.59 26
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78.3867 0.03 0
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79.4115 0.02 0
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80.0048 1.56 16
80.4058 0.04 0
81.0106 20.45 204
81.3556 0.02 0
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82.6526 0.01 0
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85.9712 0.13 1
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88.1626 0.03 0
88.3502 0.01 0
88.6110 0.10 1
88.9868 1.12 11
89.2069 0.14 1
89.6705 0.09 1
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90.1584 0.11 1
90.3156 0.10 1
91.0053 23.91 239
91.4613 0.06 1
92.0190 2.52 25
92.3286 0.03 0
93.0212 27.57 276
93.2866 0.06 1
93.4965 0.04 0
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94.2053 0.02 0
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95.0447 13.80 138
95.3638 0.02 0
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96.4540 0.04 0
96.7167 0.01 0
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97.6153 0.01 0
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99.0344 0.24 2
99.9770 0.05 0
100.9918 0.30 3
101.2713 0.05 0
101.9967 1.10 11
103.0003 3.58 36
103.5432 0.05 0
104.0226 1.67 17
104.2303 0.05 0
105.0362 40.85 408
105.4035 0.05 0
105.6220 0.05 0
106.0347 2.75 27
107.0504 16.79 168
107.4359 0.03 0
108.0442 0.60 6
108.4247 0.02 0
108.5593 0.01 0
109.0604 8.70 87
109.3643 0.02 0
109.4628 0.01 0
109.7290 0.02 0
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110.4270 0.01 0
110.6104 0.01 0
111.0578 0.83 8
111.3820 0.01 0
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113.2409 0.08 1
113.4336 0.09 1
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116.0168 3.89 39
116.2392 0.12 1
117.0162 11.07 111
117.5254 0.08 1
118.0328 2.80 28
119.0275 28.85 288
119.4022 0.08 1
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131.3754 0.08 1
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137.5436 0.01 0
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143.0014 18.69 187
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146.3463 0.04 0
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157.0327 19.99 200
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//
