ACCESSION: MSBNK-Tottori_Univ-TT000129
RECORD_TITLE: Sclerotinin C; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: Kimura Y, Kuramata M, Faculty of Agriculture, Tottori University
LICENSE: CC BY-SA
PUBLICATION: Kuramata, M., Fujioka, S., Shimada, A., Kawano, T., and Kimura, Y. 2007. Citrinolactones A, B and C, and Sclerotinin C, Plant Growth Regulators from Penicillium citrinum. Bioscience, Biotechnology, and Biochemistry. 71(2): 499-503.
COMMENT: [Analytical] Sample was directly injected

CH$NAME: Sclerotinin C
CH$COMPOUND_CLASS: Natural Product; Isocoumarin
CH$FORMULA: C₁₂H₁₄O₄
CH$EXACT_MASS: 222.08921
CH$SMILES: C[C@H]1[C@H](OC(=O)C2=C(C(=C(C=C12)O)C)O)C
CH$IUPAC: InChI=1S/C12H14O4/c1-5-7(3)16-12(15)10-8(5)4-9(13)6(2)11(10)14/h4-5,7,13-14H,1-3H3/t5-,7+/m0/s1
CH$LINK: NIKKAJI J2.430.785I
CH$LINK: INCHIKEY WWSWVMRYHCEPFK-CAHLUQPWSA-N
CH$LINK: PUBCHEM CID:102595352

AC$INSTRUMENT: JEOL JMX-SX 102
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 70 eV

MS$FOCUSED_ION: BASE_PEAK 152.0959

PK$SPLASH: splash10-0udl-3910000000-3b0c4185548c1c940634
PK$NUM_PEAK: 228
PK$PEAK: m/z int. rel.int.
  40.00 16 16
  40.54 2 2
  41.08 63 63
  42.01 14 14
  42.58 1 1
  43.05 114 114
  44.00 615 615
  44.41 1 1
  45.09 56 56
  45.99 4 4
  47.81 2 2
  50.04 12 12
  50.57 1 1
  51.07 31 31
  51.43 1 1
  51.61 1 1
  52.07 12 12
  53.07 39 39
  54.00 7 7
  55.07 44 44
  56.07 12 12
  57.11 20 20
  57.71 2 2
  58.04 13 13
  59.04 4 4
  60.04 20 20
  61.03 1 1
  61.53 2 2
  62.06 10 10
  63.02 24 24
  63.99 6 6
  65.02 46 46
  65.37 1 1
  66.01 15 15
  66.51 1 1
  67.01 43 43
  68.01 5 5
  68.97 78 78
  70.04 5 5
  71.05 10 10
  71.44 1 1
  71.95 5 5
  72.49 1 1
  73.00 9 9
  73.50 3 3
  74.01 7 7
  74.51 2 2
  74.77 1 1
  74.95 7 7
  75.99 12 12
  77.05 103 103
  78.01 27 27
  79.06 70 70
  79.93 15 15
  81.09 54 54
  81.41 1 1
  81.92 14 14
  83.01 15 15
  84.13 7 7
  85.00 5 5
  86.05 3 3
  86.99 6 6
  88.12 1 1
  89.06 12 12
  89.82 1 1
  90.07 7 7
  90.50 2 2
  91.08 80 80
  91.72 2 2
  92.08 14 14
  93.08 26 26
  94.01 11 11
  94.30 2 2
  94.52 1 1
  95.05 50 50
  96.06 11 11
  96.99 6 6
  97.63 1 1
  97.99 5 5
  99.00 3 3
  99.93 2 2
  100.98 3 3
  102.00 13 13
  102.98 42 42
  104.00 10 10
  105.02 50 50
  105.38 1 1
  106.04 12 12
  106.95 52 52
  108.00 32 32
  109.02 76 76
  110.04 45 45
  110.62 1 1
  110.98 14 14
  112.04 5 5
  113.05 2 2
  114.00 4 4
  115.05 24 24
  116.04 8 8
  117.05 12 12
  118.00 8 8
  119.02 19 19
  120.04 10 10
  121.06 36 36
  122.05 20 20
  122.67 1 1
  123.06 316 316
  124.03 64 64
  125.05 26 26
  126.04 6 6
  126.92 11 11
  127.95 17 17
  129.12 8 8
  130.04 4 4
  131.08 21 21
  132.09 7 7
  133.09 81 81
  133.49 4 4
  134.06 26 26
  135.07 25 25
  136.01 41 41
  137.07 585 585
  138.02 66 66
  139.03 15 15
  139.93 6 6
  140.98 6 6
  141.85 3 3
  143.02 3 3
  144.00 1 1
  145.05 8 8
  145.67 1 1
  146.04 1 1
  146.69 1 1
  147.02 23 23
  147.56 1 1
  148.04 11 11
  148.51 1 1
  149.09 146 146
  150.07 81 81
  151.16 376 376
  152.10 999 999
  152.72 2 2
  153.08 95 95
  153.99 13 13
  154.67 1 1
  155.07 4 4
  155.47 1 1
  157.03 4 4
  158.08 1 1
  159.09 4 4
  160.00 6 6
  161.05 37 37
  162.07 14 14
  163.12 44 44
  164.09 29 29
  165.00 14 14
  166.12 9 9
  167.07 2 2
  168.04 4 4
  169.24 1 1
  171.04 2 2
  172.08 2 2
  173.01 5 5
  174.09 4 4
  175.09 15 15
  175.70 4 4
  176.09 20 20
  177.03 61 61
  178.06 142 142
  179.07 49 49
  180.04 18 18
  181.08 28 28
  182.05 5 5
  183.02 2 2
  184.10 1 1
  184.39 1 1
  185.11 1 1
  186.12 2 2
  187.12 1 1
  187.52 1 1
  188.09 2 2
  189.03 11 11
  190.07 4 4
  191.07 7 7
  192.00 7 7
  193.06 190 190
  194.11 41 41
  195.04 7 7
  196.12 401 401
  196.50 1 1
  197.07 54 54
  198.11 4 4
  199.07 3 3
  200.11 1 1
  200.82 4 4
  203.04 6 6
  204.07 23 23
  204.75 1 1
  205.07 6 6
  206.07 10 10
  207.04 50 50
  208.11 10 10
  209.04 4 4
  210.00 5 5
  212.08 1 1
  213.05 1 1
  214.09 1 1
  215.13 1 1
  216.06 1 1
  220.11 4 4
  220.69 4 4
  221.05 8 8
  222.11 343 343
  223.18 51 51
  224.08 5 5
  225.20 2 2
  226.14 2 2
  228.09 2 2
  230.22 2 2
  231.09 3 3
  231.56 4 4
  232.17 2 2
  233.08 1 1
  234.24 1 1
  235.18 1 1
  236.09 4 4
  236.85 1 1
  239.75 2 2
//