MassBank Record: PB002204



 Scopoletin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB002204
RECORD_TITLE: Scopoletin; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.06.13, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1582
COMMENT: CONFIDENCE: confident structure

CH$NAME: Scopoletin CH$NAME: 7-hydroxy-6-methoxychromen-2-one CH$COMPOUND_CLASS: Natural Product; Coumarins CH$FORMULA: C10H8O4 CH$EXACT_MASS: 192.04226 CH$SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O CH$IUPAC: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 CH$LINK: INCHIKEY RODXRVNMMDRFIK-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:5280460
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-003r-0900000000-2476086c859d48be9a99 PK$NUM_PEAK: 116 PK$PEAK: m/z int. rel.int. 26.000 19.917 0 28.000 29.003 1 29.000 81.025 7 34.000 50.388 4 35.000 14.183 0 36.000 45.679 3 37.000 44.377 3 38.000 11.080 0 41.000 20.609 1 42.000 78.504 6 46.000 29.945 1 50.000 43.019 3 51.000 29.584 1 52.000 19.335 0 53.000 17.258 0 56.000 23.241 1 57.000 39.141 2 59.000 64.570 5 61.000 34.127 2 62.000 12.687 0 64.000 25.734 1 65.000 37.645 2 66.000 32.631 2 67.000 47.618 3 68.000 12.798 0 69.000 27.202 1 70.000 64.737 5 71.000 11.053 0 73.000 28.975 1 76.000 23.878 1 77.000 161.606 15 78.000 98.365 8 79.000 44.321 3 80.000 34.404 2 81.000 79.363 6 82.000 26.260 1 83.000 13.573 0 84.000 14.654 0 87.000 12.244 0 89.000 265.401 25 90.000 22.632 1 91.000 123.435 11 92.000 16.537 0 93.000 41.884 3 94.000 588.447 57 96.000 24.349 1 100.000 29.751 1 101.000 85.512 7 104.000 18.310 0 105.000 436.176 42 106.000 95.374 8 107.000 89.861 7 109.000 98.670 8 110.000 78.615 6 111.000 10.083 0 112.000 46.426 3 113.000 70.166 6 114.000 43.269 3 115.000 61.800 5 116.000 19.030 0 117.000 280.387 27 119.000 16.648 0 121.000 36.343 2 122.000 1835.202 182 123.000 73.656 6 124.000 12.244 0 128.000 13.684 0 129.000 13.795 0 130.000 22.659 1 132.000 18.892 0 133.000 10000.000 999 134.000 352.215 34 135.000 11.939 0 137.000 3972.953 396 138.000 86.703 7 139.000 21.108 1 141.000 34.238 2 143.000 22.216 1 144.000 51.052 4 147.000 10.305 0 148.000 39.335 2 149.000 235.235 22 150.000 1428.971 141 151.000 28.643 1 152.000 17.008 0 153.000 18.670 0 154.000 20.166 1 156.000 18.338 0 160.000 10.028 0 161.000 182.548 17 162.000 13.546 0 164.000 36.371 2 165.000 259.057 24 167.000 35.235 2 168.000 19.197 0 169.000 88.421 7 170.000 15.291 0 171.000 13.601 0 172.000 18.338 0 173.000 13.989 0 174.000 52.327 4 175.000 12.632 0 178.000 7844.297 783 179.000 198.227 18 181.000 18.975 0 182.000 13.241 0 183.000 62.465 5 184.000 19.972 0 185.000 30.055 2 191.000 13.629 0 192.000 11.385 0 193.000 4313.837 430 194.000 95.595 8 196.000 24.044 1 197.000 63.435 5 199.000 10.720 0 //