ACCESSION: MSBNK-Kyoto_Univ-CA000108
RECORD_TITLE: 7,8-Dihydroparasiloxanthin; FAB-EBEB; MS2; m/z: 572.46; [M]+*
DATE: 2016.01.19 (Created 2010.07.29, 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] CA000108.jpg
CH$NAME: 7,8-Dihydroparasiloxanthin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C40H60O2
CH$EXACT_MASS: 572.45933
CH$SMILES: CC(C1)=C(CCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(CCC(=C(C)2)C(CC(O)C2)(C)C)C)C(CC(O)1)(C)C
CH$IUPAC: InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
CH$LINK: CAS
62994-71-2
CH$LINK: CHEMSPIDER
17220907
CH$LINK: PUBCHEM
CID:16061230
CH$LINK: INCHIKEY
DCNLLBVWQNTIMR-DDEWRDOISA-N
SP$SCIENTIFIC_NAME: Silurus asotus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Actinopterygii; Actinopteri; Neopterygii; Teleostei; Elopocephala; Clupeocephala; Otocephala; Ostariophysi; Otophysi; Siluriphysi; Siluriformes; Siluridae; Silurus
SP$LINK: NCBI-TAXONOMY 30991
AC$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 572.5145
MS$FOCUSED_ION: PRECURSOR_M/Z 572.46
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
PK$SPLASH: splash10-00xr-4910130000-2a7374018bffdd24439c
PK$ANNOTATION: m/z InChI
419.331 InChI=1/C30H43O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-18,28,31H,1,19-22H2,2-8H3/q+1/b10-9+,16-11+,17-12+,23-13-,24-14+,25-15+,26-18+/t28-/m1/s1
433.347 InChI=1/C31H45O/c1-9-24(2)16-12-17-25(3)14-10-11-15-26(4)18-13-19-27(5)20-21-30-28(6)22-29(32)23-31(30,7)8/h10-19,29,32H,1,9,20-23H2,2-8H3/q+1/b11-10+,17-12+,18-13+,24-16+,25-14+,26-15+,27-19+/t29-/m1/s1
554.449 InChI=1/C40H58O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-21,27,36,41H,22-26,28-29H2,1-10H3/q+1/b12-11+,18-13+,19-14+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
PK$NUM_PEAK: 1307
PK$PEAK: m/z int. rel.int.
0.0229 0.02 0
2.0518 0.01 0
8.7422 0.02 0
11.9383 0.02 0
13.9552 0.07 1
14.9681 0.18 2
15.9625 0.02 0
18.9400 0.03 0
22.9066 0.08 1
24.9211 0.02 0
25.9383 0.26 3
26.9553 1.69 17
27.9513 0.17 2
28.9597 1.19 12
29.2514 0.01 0
29.8922 0.04 0
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35.9394 0.01 0
36.1488 0.01 0
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38.2339 0.04 0
38.9396 3.06 31
39.4151 0.02 0
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41.1492 0.04 0
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42.9538 6.71 67
43.3266 0.01 0
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47.8561 0.02 0
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50.9388 1.73 17
51.1922 0.01 0
51.3849 0.03 0
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52.3364 0.03 0
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53.9418 0.15 1
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//
