MassBank Record: MSJ00007



 Dihydrochalcone; ESI-ITFT; MS; Positive 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00007
RECORD_TITLE: Dihydrochalcone; ESI-ITFT; MS; Positive
DATE: 2016.01.19 (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 4 222.09673 135824 14 222.11937 50877 5 223.04897 53996 5 224.11725 56766 6 224.60925 42082 4 225.04883 33804 3 225.12149 55409 6 226.14716 39699 4 226.18059 205056 21 227.08202 47309 5 227.17578 102012 10 227.1823 55039 6 228.13858 161877 16 228.19643 41201 4 230.08557 2746441 275 230.1658 42064 4 230.17519 81322 8 230.24835 141836 14 230.58705 734979 74 231.08875 115403 12 232.08142 64077 6 232.94724 37291 4 233.03401 36350 4 233.09412 3347120 335 234.09737 471625 47 235.10002 55663 6 236.00914 191545 19 236.07315 30956 3 236.07802 40644 4 237.57326 585078 59 238.02464 92899 9 238.07506 209395 21 239.00607 166449 17 239.07175 133693 13 239.13692 118838 12 239.1622 205167 21 239.61674 89824 9 239.63922 51035 5 240.1485 43172 4 241.00192 76262 8 241.022 150581 15 243.01736 56508 6 244.19099 128641 13 244.99475 92241 9 245.0705 63911 6 245.09955 52251 5 246.14932 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)