MassBank Record: CA000116



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

ACCESSION: CA000116
RECORD_TITLE: alpha-Carotene; EI-EBEB; MS; POS
DATE: 2016.01.19 (Created 2007.10.06, 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] CA000116.jpg

CH$NAME: alpah-Carotene CH$NAME: alpha-Carotene CH$COMPOUND_CLASS: Natural Product; Carotenoid CH$FORMULA: C40H56 CH$EXACT_MASS: 536.43820 CH$SMILES: C(=CC(=C(C)2)C(C)(C)CCC2)C(C)=CC=CC(=CC=CC=C(C=CC=C(C)C=CC(C1(C)C)C(C)=CCC1)C)C CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ CH$LINK: CHEBI 28425 CH$LINK: KEGG C05433 CH$LINK: LIPIDMAPS LMPR01070011 LMPR01070258 CH$LINK: PUBCHEM 7797
AC$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 536.0000
PK$SPLASH: splash10-000i-2930180000-d48b96766c6ba0f20cdc PK$NUM_PEAK: 231 PK$PEAK: m/z int. rel.int. 28.0000 0.58 6 29.0000 0.51 5 39.0000 0.31 3 41.0000 1.86 19 42.0000 0.34 3 43.0000 1.45 15 53.0000 0.42 4 55.0000 2.83 29 56.0000 0.74 8 57.0000 1.57 16 67.0000 1.09 11 69.0000 4.43 45 70.0000 0.32 3 77.0000 1.07 11 79.0000 1.86 19 80.0000 0.47 5 81.0000 4.16 42 82.0000 0.38 4 83.0000 1.19 12 86.0000 0.32 3 91.0000 3.66 37 92.0000 0.91 9 93.0000 4.10 42 94.0000 0.61 6 95.0000 4.17 42 96.0000 0.41 4 97.0000 0.39 4 103.0000 0.40 4 105.0000 6.96 71 106.0000 1.37 14 107.0000 4.68 48 108.0000 0.77 8 109.0000 2.21 23 111.0000 0.44 4 115.0000 0.85 9 116.0000 0.54 6 117.0000 1.89 19 118.0000 0.64 7 119.0000 8.67 88 120.0000 1.91 19 121.0000 4.45 45 122.0000 1.31 13 123.0000 6.03 61 124.0000 0.66 7 127.0000 0.34 3 128.0000 1.27 13 129.0000 2.26 23 130.0000 1.36 14 131.0000 3.48 35 132.0000 1.99 20 133.0000 5.54 56 134.0000 1.08 11 135.0000 1.21 12 137.0000 1.48 15 139.0000 0.38 4 141.0000 1.17 12 142.0000 1.72 18 143.0000 4.45 45 144.0000 1.95 20 145.0000 8.59 88 146.0000 1.97 20 147.0000 3.06 31 148.0000 0.60 6 149.0000 0.71 7 151.0000 0.31 3 152.0000 0.40 4 153.0000 0.75 8 154.0000 0.52 5 155.0000 2.08 21 156.0000 2.08 21 157.0000 5.67 58 158.0000 2.07 21 159.0000 4.23 43 160.0000 0.98 10 161.0000 1.63 17 162.0000 0.34 3 163.0000 0.37 4 165.0000 1.09 11 166.0000 0.95 10 167.0000 1.27 13 168.0000 0.85 9 169.0000 3.03 31 170.0000 1.46 15 171.0000 3.97 40 172.0000 1.69 17 173.0000 2.16 22 174.0000 0.76 8 175.0000 1.83 19 176.0000 0.47 5 177.0000 2.21 23 178.0000 0.56 6 179.0000 1.53 16 180.0000 0.83 8 181.0000 1.89 19 182.0000 1.19 12 183.0000 3.57 36 184.0000 1.24 13 185.0000 2.72 28 186.0000 0.86 9 187.0000 1.37 14 188.0000 0.52 5 189.0000 1.05 11 190.0000 0.36 4 191.0000 0.41 4 192.0000 0.61 6 193.0000 1.31 13 194.0000 1.15 12 195.0000 2.88 29 196.0000 1.41 14 197.0000 4.38 45 198.0000 1.53 16 199.0000 1.83 19 200.0000 0.78 8 201.0000 1.03 10 202.0000 0.38 4 203.0000 1.63 17 204.0000 0.39 4 205.0000 0.64 7 206.0000 0.61 6 207.0000 3.83 39 208.0000 1.07 11 209.0000 4.43 45 210.0000 1.33 14 211.0000 2.90 30 212.0000 0.90 9 213.0000 0.98 10 214.0000 0.45 5 215.0000 0.59 6 217.0000 0.34 3 218.0000 0.30 3 219.0000 0.61 6 220.0000 0.52 5 221.0000 1.42 14 222.0000 0.80 8 223.0000 2.31 24 224.0000 0.86 9 225.0000 1.09 11 226.0000 0.54 6 227.0000 0.55 6 229.0000 0.32 3 231.0000 0.37 4 232.0000 0.35 4 233.0000 0.76 8 234.0000 0.44 4 235.0000 1.27 13 236.0000 0.50 5 237.0000 1.15 12 238.0000 0.43 4 239.0000 0.92 9 240.0000 1.88 19 241.0000 0.94 10 242.0000 0.33 3 243.0000 1.02 10 245.0000 0.35 4 247.0000 0.62 6 248.0000 0.32 3 249.0000 0.78 8 250.0000 0.34 3 251.0000 0.71 7 252.0000 0.33 3 253.0000 0.63 6 254.0000 0.56 6 255.0000 0.78 8 256.0000 0.42 4 259.0000 0.30 3 261.0000 0.66 7 262.0000 0.31 3 263.0000 0.76 8 264.0000 0.36 4 265.0000 0.70 7 266.0000 0.45 5 267.0000 1.54 16 268.0000 2.41 25 269.0000 1.02 10 275.0000 0.65 7 276.0000 0.32 3 277.0000 0.63 6 278.0000 0.29 3 279.0000 0.47 5 280.0000 0.43 4 281.0000 0.91 9 282.0000 0.54 6 289.0000 0.36 4 290.0000 0.48 5 291.0000 0.43 4 293.0000 0.57 6 294.0000 0.30 3 295.0000 0.36 4 303.0000 0.32 3 305.0000 0.37 4 307.0000 0.49 5 319.0000 0.35 4 320.0000 0.35 4 321.0000 0.90 9 322.0000 0.81 8 331.0000 0.47 5 333.0000 1.14 12 334.0000 0.50 5 335.0000 0.41 4 345.0000 0.36 4 346.0000 0.62 6 347.0000 0.38 4 348.0000 0.39 4 359.0000 0.69 7 368.0000 0.91 9 378.0000 0.99 10 379.0000 0.35 4 388.0000 2.30 23 389.0000 0.82 8 390.0000 0.36 4 391.0000 0.33 3 399.0000 0.36 4 413.0000 0.66 7 414.0000 0.51 5 429.0000 0.33 3 430.0000 0.90 9 431.0000 0.39 4 444.0000 9.31 95 445.0000 3.50 36 446.0000 0.65 7 447.0000 0.91 9 456.0000 0.34 3 457.0000 0.53 5 458.0000 0.33 3 480.0000 0.73 7 481.0000 0.31 3 521.0000 0.31 3 536.0000 98.03 999 537.0000 44.07 449 538.0000 10.26 105 539.0000 1.73 18 //