MassBank Record: CA000112

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Canthaxanthin; EI-EBEB; MS; POS
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: CA000112
RECORD_TITLE: Canthaxanthin; EI-EBEB; MS; POS
DATE: 2016.01.19 (2007.10.06, 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] CA000112.jpg

CH$NAME: Canthaxanthin CH$COMPOUND_CLASS: Natural Product; Carotenoid CH$FORMULA: C40H52O2 CH$EXACT_MASS: 564.39673 CH$SMILES: C(C(C)=1)(=O)CCC(C(C=CC(C)=CC=CC(=CC=CC=C(C)C=CC=C(C=CC(=C2C)C(CCC2=O)(C)C)C)C)1)(C)C CH$IUPAC: InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ CH$LINK: CHEMSPIDER 4444639 CH$LINK: KEGG C08583 CH$LINK: PUBCHEM 5281227 CH$LINK: INCHIKEY FDSDTBUPSURDBL-DKLMTRRASA-N CH$LINK: COMPTOX DTXSID0022727
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL AC$INSTRUMENT_TYPE: EI-EBEB AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION EI AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 564.0000
PK$SPLASH: splash10-03xr-1951160000-b97b0bcc75f22f78f140 PK$NUM_PEAK: 212 PK$PEAK: m/z int. rel.int. 41.0000 2.06 21 43.0000 1.90 20 55.0000 2.66 28 67.0000 1.41 15 69.0000 5.24 54 77.0000 1.67 17 79.0000 2.01 21 81.0000 2.46 25 83.0000 0.92 10 91.0000 7.76 80 92.0000 2.69 28 93.0000 3.39 35 95.0000 2.41 25 97.0000 1.45 15 105.0000 6.59 68 106.0000 2.09 22 107.0000 3.27 34 109.0000 1.92 20 111.0000 0.91 9 113.0000 0.98 10 115.0000 1.60 17 116.0000 0.91 9 117.0000 2.20 23 119.0000 7.67 79 120.0000 1.61 17 121.0000 3.68 38 122.0000 0.80 8 123.0000 1.52 16 128.0000 2.32 24 129.0000 3.37 35 130.0000 1.65 17 131.0000 3.70 38 132.0000 1.41 15 133.0000 9.15 95 134.0000 1.75 18 135.0000 2.24 23 137.0000 3.61 37 138.0000 1.08 11 139.0000 3.41 35 141.0000 2.22 23 142.0000 2.91 30 143.0000 5.61 58 144.0000 2.58 27 145.0000 6.75 70 146.0000 1.70 18 147.0000 4.91 51 148.0000 1.27 13 149.0000 1.42 15 152.0000 1.19 12 153.0000 1.31 14 154.0000 0.96 10 155.0000 3.12 32 156.0000 3.85 40 157.0000 7.03 73 158.0000 3.01 31 159.0000 4.46 46 160.0000 1.37 14 161.0000 2.50 26 162.0000 1.29 13 163.0000 2.80 29 165.0000 2.69 28 166.0000 1.36 14 167.0000 2.04 21 168.0000 1.34 14 169.0000 4.49 46 170.0000 2.30 24 171.0000 4.81 50 172.0000 1.84 19 173.0000 3.39 35 174.0000 1.08 11 175.0000 2.09 22 177.0000 1.22 13 178.0000 1.08 11 179.0000 2.50 26 180.0000 1.55 16 181.0000 3.19 33 182.0000 1.74 18 183.0000 5.06 52 184.0000 1.86 19 185.0000 3.53 36 186.0000 1.23 13 187.0000 2.90 30 188.0000 1.14 12 189.0000 2.47 26 190.0000 1.84 19 191.0000 4.00 41 192.0000 2.80 29 193.0000 2.82 29 194.0000 2.05 21 195.0000 5.15 53 196.0000 2.53 26 197.0000 4.25 44 198.0000 1.57 16 199.0000 2.71 28 200.0000 1.18 12 201.0000 2.39 25 202.0000 1.05 11 203.0000 9.75 101 204.0000 2.16 22 205.0000 2.89 30 206.0000 1.59 16 207.0000 3.60 37 208.0000 2.31 24 209.0000 6.46 67 210.0000 2.24 23 211.0000 2.85 29 212.0000 1.27 13 213.0000 2.12 22 214.0000 1.04 11 215.0000 4.11 42 216.0000 1.72 18 217.0000 2.07 21 218.0000 1.74 18 219.0000 1.55 16 220.0000 1.23 13 221.0000 3.21 33 222.0000 1.78 18 223.0000 3.07 32 224.0000 1.11 11 225.0000 2.11 22 226.0000 0.85 9 227.0000 1.71 18 228.0000 0.87 9 229.0000 1.74 18 230.0000 0.83 9 231.0000 1.38 14 232.0000 0.99 10 233.0000 1.88 19 234.0000 0.99 10 235.0000 2.22 23 236.0000 1.23 13 237.0000 1.71 18 238.0000 0.79 8 239.0000 1.67 17 240.0000 0.93 10 241.0000 1.51 16 243.0000 1.21 13 245.0000 1.26 13 246.0000 0.88 9 247.0000 1.85 19 248.0000 0.94 10 249.0000 1.66 17 251.0000 1.23 13 253.0000 1.88 19 254.0000 0.89 9 255.0000 2.91 30 256.0000 1.14 12 257.0000 1.79 19 258.0000 0.99 10 259.0000 1.21 13 260.0000 0.80 8 261.0000 2.05 21 262.0000 0.85 9 263.0000 1.25 13 265.0000 1.05 11 267.0000 1.60 17 268.0000 1.53 16 269.0000 2.37 25 270.0000 1.83 19 271.0000 1.16 12 273.0000 1.13 12 275.0000 1.28 13 277.0000 1.03 11 279.0000 1.53 16 281.0000 2.42 25 282.0000 2.49 26 283.0000 1.73 18 289.0000 0.85 9 291.0000 1.16 12 293.0000 1.01 10 294.0000 0.80 8 295.0000 1.43 15 296.0000 0.83 9 303.0000 0.78 8 305.0000 1.02 11 307.0000 1.16 12 319.0000 0.79 8 333.0000 0.89 9 334.0000 0.79 8 345.0000 1.32 14 346.0000 0.94 10 347.0000 3.01 31 348.0000 1.04 11 349.0000 0.79 8 359.0000 0.87 9 360.0000 2.29 24 361.0000 3.68 38 362.0000 2.14 22 373.0000 2.19 23 374.0000 0.86 9 390.0000 0.82 8 407.0000 0.84 9 408.0000 0.84 9 412.0000 0.81 8 413.0000 1.88 19 414.0000 0.81 8 420.0000 1.11 11 447.0000 1.15 12 458.0000 5.39 56 459.0000 2.07 21 472.0000 12.26 127 473.0000 4.50 47 474.0000 1.02 11 484.0000 0.78 8 485.0000 3.12 32 486.0000 1.37 14 549.0000 0.93 10 550.0000 0.82 8 564.0000 96.63 999 565.0000 43.37 448 566.0000 10.92 113 567.0000 2.12 22 //