ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:5280460
CH$LINK: COMPTOX DTXSID0075368

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
//