MassBank Record: PB002203



 Scopoletin; LC-ESI-QQ; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB002203
RECORD_TITLE: Scopoletin; LC-ESI-QQ; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0900000000-5329cd62457b945e1ec8 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 26.000 11.407 0 27.000 12.116 0 28.000 76.955 6 29.000 12.001 0 30.000 19.601 0 31.000 16.141 0 32.000 16.213 0 35.000 12.797 0 37.000 16.951 0 40.000 23.813 1 41.000 28.460 1 42.000 26.998 1 46.000 50.493 4 49.000 13.347 0 51.000 18.081 0 52.000 46.700 3 53.000 12.015 0 55.000 18.095 0 56.000 11.262 0 57.000 50.739 4 63.000 10.640 0 64.000 31.124 2 66.000 36.639 2 69.000 12.449 0 76.000 21.207 1 77.000 62.870 5 78.000 26.100 1 79.000 23.017 1 81.000 45.846 3 82.000 17.965 0 83.000 21.656 1 85.000 37.030 2 88.000 16.894 0 89.000 30.993 2 90.000 86.002 7 91.000 26.983 1 94.000 44.022 3 95.000 14.201 0 96.000 19.774 0 100.000 21.236 1 101.000 11.364 0 104.000 23.886 1 105.000 78.866 6 106.000 14.997 0 107.000 31.457 2 108.000 16.488 0 109.000 31.051 2 110.000 20.831 1 114.000 10.017 0 115.000 11.827 0 116.000 11.132 0 117.000 172.121 16 118.000 11.856 0 120.000 31.442 2 121.000 32.383 2 122.000 200.262 19 124.000 21.656 1 126.000 38.709 2 130.000 14.244 0 131.000 13.072 0 133.000 4871.490 486 134.000 78.431 6 135.000 37.146 2 137.000 1235.388 122 138.000 58.339 4 141.000 12.710 0 144.000 11.914 0 146.000 15.200 0 147.000 16.778 0 148.000 10.886 0 149.000 472.166 46 150.000 254.649 24 155.000 13.188 0 156.000 11.407 0 161.000 125.985 11 162.000 17.255 0 163.000 16.228 0 165.000 522.268 51 166.000 13.376 0 167.000 12.623 0 168.000 14.606 0 170.000 18.761 0 172.000 32.658 2 175.000 33.729 2 176.000 44.080 3 178.000 3047.591 303 179.000 198.757 18 180.000 14.216 0 181.000 12.232 0 182.000 21.975 1 183.000 18.877 0 184.000 10.365 0 187.000 16.170 0 189.000 33.367 2 191.000 15.880 0 192.000 26.578 1 193.000 10000.000 999 194.000 147.352 13 196.000 17.704 0 197.000 15.214 0 //