MassBank Record: MSBNK-Kyoto_Univ-CA000102
ACCESSION: MSBNK-Kyoto_Univ-CA000102
RECORD_TITLE: Spheroidenone; FAB-EBEB; MS2; m/z: 582.44; [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
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000102.jpg
CH$NAME: Spheroidenone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C41H58O2
CH$EXACT_MASS: 582.44368
CH$SMILES: C(=CC=C(C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC)=O)C)C=C(C=CC=C(CCC=C(C)CCC=C(C)C)C)C
CH$IUPAC: InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
CH$LINK: CAS
13836-70-9
CH$LINK: LIPIDBANK
VCA1039
CH$LINK: INCHIKEY
ZQFURSYWJPLAJR-FZFXUSNISA-N
AC$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 72.9835
MS$FOCUSED_ION: PRECURSOR_M/Z 582.44
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=72.9835). set 999 for peak(m/z=582.4973,rel=1379).
PK$SPLASH: splash10-0089-8920080000-c0219b208abd8c109d2d
PK$NUM_PEAK: 1654
PK$PEAK: m/z int. rel.int.
12.6906 0.01 0
13.9287 0.01 0
14.9749 0.15 2
17.9763 0.01 0
25.9542 0.08 1
26.9583 0.53 7
27.9666 0.05 1
28.9713 0.34 5
29.9699 0.01 0
30.9033 0.05 1
32.9717 0.01 0
36.9434 0.03 0
37.9419 0.11 2
38.9479 1.03 14
39.9590 0.11 2
40.9662 3.61 50
41.4037 0.01 0
41.9641 0.15 2
42.1273 0.01 0
42.9622 1.60 22
43.1881 0.01 0
43.9717 0.03 0
44.9576 0.22 3
48.9166 0.04 1
49.9465 0.20 3
50.9453 0.53 7
51.9648 0.28 4
52.2196 0.01 0
52.5554 0.01 0
52.9652 1.20 17
53.9566 0.07 1
54.5396 0.01 0
54.9765 2.77 38
55.9849 0.06 1
56.9866 0.38 5
57.9555 0.02 0
58.9624 0.19 3
59.9046 0.01 0
60.2509 0.01 0
60.9560 0.02 0
61.4825 0.01 0
61.9426 0.11 2
62.2553 0.01 0
62.3842 0.01 0
62.9548 0.48 7
63.2431 0.01 0
63.3777 0.01 0
63.6341 0.01 0
63.9607 0.11 2
64.0945 0.01 0
64.2178 0.01 0
64.4493 0.01 0
64.9669 0.89 12
65.2959 0.02 0
65.6185 0.01 0
65.9675 0.12 2
66.5442 0.03 0
66.9783 1.46 20
67.1636 0.01 0
67.3717 0.01 0
67.9766 0.30 4
68.6558 0.02 0
68.9894 22.76 314
69.3218 0.01 0
69.4601 0.01 0
69.9877 0.08 1
70.9827 0.27 4
71.7136 0.01 0
71.8600 0.01 0
71.9730 0.02 0
72.0820 0.01 0
72.2165 0.01 0
72.3481 0.01 0
72.5729 0.03 0
72.9835 72.43 999
73.2139 0.04 1
73.3530 0.03 0
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74.1903 0.01 0
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75.2199 0.01 0
75.3382 0.01 0
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76.2499 0.02 0
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76.9502 2.18 30
77.2493 0.02 0
77.3385 0.03 0
77.4623 0.02 0
77.6003 0.01 0
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78.1329 0.02 0
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78.5590 0.01 0
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79.2796 0.01 0
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80.3176 0.01 0
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81.2846 0.01 0
81.4811 0.01 0
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89.2174 0.02 0
89.4132 0.01 0
89.5605 0.02 0
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90.1535 0.02 0
90.2829 0.01 0
90.5723 0.03 0
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91.3238 0.02 0
91.4998 0.01 0
91.6839 0.01 0
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92.1492 0.01 0
92.3275 0.01 0
92.5607 0.02 0
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93.3041 0.01 0
94.0002 0.21 3
94.2620 0.01 0
94.4140 0.01 0
94.6734 0.02 0
94.9999 2.88 40
95.2719 0.02 0
95.9690 0.04 1
96.9963 0.21 3
97.9540 0.04 1
98.9521 0.19 3
99.4705 0.02 0
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100.9517 0.14 2
101.2178 0.03 0
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102.2111 0.01 0
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103.2075 0.01 0
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104.4122 0.01 0
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105.2799 0.02 0
105.5462 0.01 0
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106.2148 0.02 0
106.3667 0.02 0
106.6474 0.02 0
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107.1941 0.03 0
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108.0118 0.22 3
108.5358 0.01 0
109.0131 1.37 19
109.3604 0.01 0
109.5651 0.01 0
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111.0081 0.13 2
111.9929 0.01 0
112.2781 0.01 0
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112.7818 0.04 1
112.9578 0.09 1
113.0629 0.05 1
113.3175 0.03 0
113.5273 0.03 0
113.9134 0.10 1
114.1798 0.04 1
114.3295 0.03 0
114.4729 0.04 1
114.9536 2.78 38
115.1702 0.04 1
115.3100 0.01 0
115.4575 0.04 1
115.5452 0.02 0
115.9605 1.01 14
116.1743 0.05 1
116.3264 0.04 1
116.9690 2.76 38
117.1869 0.02 0
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117.5324 0.01 0
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118.2559 0.02 0
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118.9802 6.82 94
119.3625 0.03 0
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131.2021 0.04 1
131.4256 0.04 1
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132.3240 0.03 0
132.4677 0.02 0
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133.3230 0.06 1
133.5131 0.02 0
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148.1191 0.04 1
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//
