MassBank Record: MSBNK-Kyoto_Univ-CA000126
ACCESSION: MSBNK-Kyoto_Univ-CA000126
RECORD_TITLE: Methyl hydroxy-3,4-dehydro-apo-8'-lycopenate; FAB-EBEB; MS2; m/z: 462.31; [M]*+
DATE: 2016.01.19 (Created 2007.10.06, modified 2012.05.21)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
CH$NAME: Methyl hydroxy-3,4-dehydro-apo-8'-lycopenate
CH$COMPOUND_CLASS: Natural Product; Carotenoid
CH$FORMULA: C31H42O3
CH$EXACT_MASS: 462.31340
CH$SMILES: C(C)(=CC=CC=C(C)C=CC=C(C(=O)OC)C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O
CH$IUPAC: InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+
CH$LINK: INCHIKEY
HOFMPCWXVPXFTB-TYVDVHELSA-N
AC$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$FOCUSED_ION: BASE_PEAK 462.2885
MS$FOCUSED_ION: PRECURSOR_M/Z 462.31
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
PK$SPLASH: splash10-08fr-5920500000-df790c498b342150b683
PK$NUM_PEAK: 1561
PK$PEAK: m/z int. rel.int.
1.6671 0.01 0
9.9788 0.01 0
11.1939 0.03 0
11.9611 0.03 0
12.9680 0.01 0
13.9746 0.03 0
14.9798 0.61 6
15.9798 0.01 0
18.9338 0.01 0
22.9322 0.03 0
23.9383 0.01 0
24.8847 0.01 0
25.9619 0.18 2
26.5128 0.01 0
26.9729 1.21 12
27.9813 0.08 1
28.9766 0.66 7
29.9524 0.02 0
30.3741 0.01 0
30.8366 0.01 0
30.9582 1.41 14
31.9999 0.01 0
32.9825 0.03 0
35.9526 0.01 0
36.2164 0.01 0
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36.9618 0.17 2
37.2678 0.01 0
37.3390 0.01 0
37.5550 0.01 0
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38.1040 0.01 0
38.5423 0.01 0
38.9740 2.75 27
39.3721 0.01 0
39.9753 0.37 4
40.6158 0.01 0
40.9818 3.78 38
41.9694 0.10 1
42.2440 0.01 0
42.9689 2.83 28
43.9660 0.04 0
44.9761 0.47 5
47.8717 0.01 0
48.0112 0.01 0
48.9434 0.04 0
49.0442 0.01 0
49.2156 0.01 0
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50.1513 0.01 0
50.5671 0.01 0
50.6869 0.01 0
50.9570 1.84 18
51.1034 0.01 0
51.4953 0.02 0
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52.3840 0.01 0
52.6285 0.01 0
52.9692 2.60 26
53.9847 0.19 2
54.9805 3.53 35
55.9706 0.09 1
56.9786 0.32 3
57.3810 0.01 0
57.4667 0.01 0
57.9624 0.13 1
58.2283 0.01 0
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58.9857 55.99 560
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90.3939 0.03 0
90.5732 0.03 0
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91.2505 0.03 0
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92.4692 0.02 0
92.6585 0.02 0
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93.3479 0.02 0
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97.3528 0.01 0
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101.4754 0.02 0
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//
