MassBank Record: MSBNK-Kyoto_Univ-CA000147
ACCESSION: MSBNK-Kyoto_Univ-CA000147
RECORD_TITLE: Crassostreaxanthin A acetate; FAB-EBEB; MS2; m/z: 640.41; [M]*+
DATE: 2016.01.19 (Created 2007.03.15, 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] CA000147.jpg
CH$NAME: Crassostreaxanthin A acetate
CH$COMPOUND_CLASS: Natural Product; Carotenoid
CH$FORMULA: C42H56O5
CH$EXACT_MASS: 640.41277
CH$SMILES: CC(=O)CC(O1)CC(C)C1(CC(=O)C(C)=CC=CC(=CC=CC=C(C=CC=C(C#CC(=C2C)C(CC(C2)OC(C)=O)(C)C)C)C)C)C
CH$IUPAC: InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-39-33(5)24-38(46-36(8)44)27-41(39,9)10)16-12-13-17-30(2)20-15-21-32(4)40(45)28-42(11)34(6)25-37(47-42)26-35(7)43/h12-21,34,37-38H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t34-,37-,38-,42+/m1/s1
CH$LINK: INCHIKEY
MWUUKEUNFHLTHL-OJRHICASSA-N
AC$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 640.4928
MS$FOCUSED_ION: PRECURSOR_M/Z 640.41
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
PK$SPLASH: splash10-0f6x-1920005000-c82bf53efb2092a170fe
PK$NUM_PEAK: 1594
PK$PEAK: m/z int. rel.int.
11.2423 0.01 0
12.1060 0.01 0
12.5829 0.01 0
12.9770 0.03 0
13.9721 0.05 0
14.9776 0.08 1
25.9656 0.03 0
26.9669 0.25 2
27.9770 0.04 0
28.9743 0.11 1
29.9543 0.01 0
30.9122 0.01 0
36.9310 0.03 0
37.6180 0.01 0
37.9719 0.05 0
38.9555 0.39 4
39.9618 0.04 0
40.9762 0.84 8
41.9497 0.05 0
42.6322 0.01 0
42.9506 15.21 152
43.1405 0.03 0
43.2881 0.01 0
43.9544 0.03 0
44.9450 0.04 0
45.3554 0.06 1
48.8916 0.01 0
49.9511 0.19 2
50.9551 0.38 4
51.9778 0.20 2
52.1132 0.01 0
52.9596 0.53 5
53.9862 0.06 1
54.9733 0.89 9
55.9512 0.06 1
56.9782 0.20 2
57.9757 0.09 1
58.9878 0.03 0
60.9599 0.09 1
61.9438 0.11 1
62.9561 0.25 2
63.9638 0.06 1
64.9637 0.32 3
65.0829 0.03 0
65.8157 0.01 0
65.9653 0.09 1
66.9761 0.71 7
67.9799 0.08 1
68.9840 1.22 12
70.0118 0.02 0
70.9751 0.31 3
71.9881 0.02 0
72.8794 0.02 0
73.9402 0.10 1
74.9393 0.23 2
75.1434 0.01 0
75.6509 0.02 0
75.9462 0.14 1
76.0983 0.02 0
76.1783 0.01 0
76.5592 0.02 0
76.6722 0.01 0
76.9545 1.42 14
77.2822 0.01 0
77.5421 0.02 0
77.7914 0.03 0
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78.1934 0.01 0
78.7047 0.02 0
78.9626 1.06 11
79.4597 0.02 0
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81.3061 0.02 0
81.5286 0.01 0
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83.9747 0.03 0
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85.9468 0.07 1
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88.1332 0.02 0
88.2667 0.02 0
88.5777 0.02 0
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89.1182 0.02 0
89.2526 0.03 0
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90.3223 0.02 0
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95.4892 0.01 0
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95.9739 1.67 17
96.5366 0.02 0
96.9831 4.11 41
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100.7585 0.02 0
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102.3423 0.02 0
102.4482 0.02 0
102.5894 0.01 0
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103.2157 0.01 0
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104.3535 0.02 0
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105.2460 0.02 0
105.4057 0.02 0
105.6072 0.04 0
105.7383 0.03 0
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107.3783 0.01 0
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107.9734 0.15 1
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109.6963 0.01 0
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110.9923 1.43 14
111.3759 0.01 0
111.6487 0.02 0
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112.1748 0.03 0
112.4873 0.05 0
113.0072 42.83 428
113.2698 0.02 0
113.4820 0.01 0
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114.9515 2.71 27
115.2621 0.04 0
115.3446 0.02 0
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116.2218 0.03 0
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116.5574 0.02 0
116.9584 1.54 15
117.4774 0.02 0
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118.3416 0.04 0
118.4336 0.01 0
118.5891 0.03 0
118.9754 4.32 43
119.3306 0.02 0
119.9681 0.31 3
120.6210 0.03 0
120.9792 1.37 14
121.2248 0.02 0
121.3908 0.01 0
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122.9673 0.18 2
123.8382 0.02 0
123.9872 0.03 0
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125.2803 0.03 0
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125.9073 0.16 2
126.1519 0.02 0
126.2528 0.02 0
126.4615 0.01 0
126.5920 0.01 0
126.9343 0.93 9
127.3240 0.04 0
127.9373 3.33 33
128.3467 0.02 0
128.9502 3.15 31
129.1817 0.03 0
129.3106 0.04 0
129.5585 0.05 0
129.9560 1.01 10
130.1729 0.04 0
130.6041 0.05 0
130.9582 1.87 19
131.2720 0.03 0
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132.1046 0.04 0
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133.6692 0.01 0
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154.3409 0.13 1
154.9812 67.99 679
155.4249 0.14 1
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156.5401 0.07 1
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//
