MassBank Record: MSBNK-BS-BS003208
ACCESSION: MSBNK-BS-BS003208
RECORD_TITLE: Isohumulone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: Isohumulone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C21H30O5
CH$EXACT_MASS: 362.2093
CH$SMILES: C(C(C([H])([H])[H])(C(C(=O)C1=C(C(C(C1=O)(C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])(C(=O)C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])O[H])([H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3
CH$LINK: CAS
25522-96-7
CH$LINK: COMPTOX
DTXSID90948427
CH$LINK: INCHIKEY
QARXXMMQVDCYGZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:93090
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 398.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03di-0029000000-822a5c98f0e459a8a3dd
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
146.961 12 12
181.897 11 11
183.913 10 10
190.928 16 16
239.903 22 22
242.943 124 124
243.881 11 11
248.967 176 176
283.841 9 9
297.900 15 15
312.841 15 15
316.948 19 19
341.867 24 24
342.869 10 10
347.882 18 18
352.852 111 111
361.165 999 999
362.169 265 265
378.918 21 21
420.849 15 15
429.152 81 81
482.815 9 9
557.003 18 18
722.726 9 9
734.718 9 9
818.632 12 12
900.653 10 10
1114.574 9 9
//