ACCESSION: MSBNK-MSSJ-MSJ00007
RECORD_TITLE: Dihydrochalcone; ESI-ITFT; MS; Positive
DATE: 2016.01.19 (Created 2014.07.22)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_4 MS1 data
COMMENT: [MS2] MSJ00008

CH$NAME: Dihydrochalcone
CH$COMPOUND_CLASS: Natural Product; Chalcones
CH$FORMULA: C₁₅H₁₄O
CH$EXACT_MASS: 210.10447
CH$SMILES: C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
CH$LINK: CHEMSPIDER 58334
CH$LINK: KNAPSACK C00007921
CH$LINK: PUBCHEM CID:64802
CH$LINK: INCHIKEY QGGZBXOADPVUPN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7061481

AC$INSTRUMENT: LTQ Orbitap Velos (Thermofisher Scientific)
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 2.2 kV
AC$MASS_SPECTROMETRY: IONIZATION nano-ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY 3 ppm or better
AC$MASS_SPECTROMETRY: SCANNING_RANGE 50.00-400.00

PK$SPLASH: splash10-03e9-0090000000-88f5440d2a52bd7c1013
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  201.11456 80266 8
  203.02341 62179 6
  205.06227 40415 4
  206.01456 46047 5
  209.01151 35763 4
  209.11559 76094 8
  210.08333 43086 4
  211.08946 84806 8
  211.09297 132201 13
  211.09642 99657 10
  211.09927 74363 7
  211.10146 43299 4
  211.10371 70929 7
  211.11214 9988955 999
  212.11548 1531092 153
  212.16484 153997 15
  213.04353 47244 5
  213.09598 39777 4
  213.11853 122106 12
  215.12735 65122 7
  215.13049 63869 6
  215.58705 33480 3
  217.03819 48088 5
  217.04742 374008 37
  217.08057 256315 26
  217.10481 125237 13
  217.58238 53094 5
  219.01828 84116 8
  219.1017 53253 5
  221.03357 692826 69
  222.06229 149730 15
  222.08383 42549 4
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  222.11937 50877 5
  223.04897 53996 5
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  224.60925 42082 4
  225.04883 33804 3
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  226.14716 39699 4
  226.18059 205056 21
  227.08202 47309 5
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  228.13858 161877 16
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  230.08557 2746441 275
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  239.61674 89824 9
  239.63922 51035 5
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  243.01736 56508 6
  244.19099 128641 13
  244.99475 92241 9
  245.0705 63911 6
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  246.14932 185647 19
  248.41254 40175 4
  249.06796 1000916 100
  250.07138 141386 14
  251.06558 87555 9
  252.14845 47855 5
  252.15732 238279 24
  253.03867 110218 11
  253.15326 81936 8
  255.13571 121262 12
  257.13455 40968 4
  258.61194 37888 4
//