ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:5280460
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$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
//