MassBank Record: MSBNK-MSSJ-MSJ00007
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
222.09673 135824 14
222.11937 50877 5
223.04897 53996 5
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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
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230.24835 141836 14
230.58705 734979 74
231.08875 115403 12
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235.10002 55663 6
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236.07315 30956 3
236.07802 40644 4
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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
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241.022 150581 15
243.01736 56508 6
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248.41254 40175 4
249.06796 1000916 100
250.07138 141386 14
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252.15732 238279 24
253.03867 110218 11
253.15326 81936 8
255.13571 121262 12
257.13455 40968 4
258.61194 37888 4
//