MassBank Record: TT000129



 Sclerotinin C; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TT000129
RECORD_TITLE: Sclerotinin C; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: Kimura YFaculty of Agriculture, Tottori University, Kuramata MFaculty of Agriculture, Tottori University, 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 //

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