ACCESSION: MSBNK-Kyoto_Univ-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$LINK: PUBCHEM 7797
CH$LINK: INCHIKEY ANVAOWXLWRTKGA-JLTXGRSLSA-N
CH$LINK: COMPTOX DTXSID00893712

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
//