MassBank Record: MSBNK-Fiocruz-FIO01048
ACCESSION: MSBNK-Fiocruz-FIO01048
RECORD_TITLE: Hexahydrocurcumin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2020.06.09
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA88_Hexahydrocurcum_neg_50eV.txt
CH$NAME: Hexahydrocurcumin
CH$COMPOUND_CLASS: Natural Product; Phenols
CH$FORMULA: C21H26O6
CH$EXACT_MASS: 374.17294
CH$SMILES: COc(c1)c(O)ccc(CCC(O)CC(=O)CCc(c2)cc(OC)c(O)c2)1
CH$IUPAC: InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3
CH$LINK: KEGG
C17826
CH$LINK: PUBCHEM 96024124
CH$LINK: INCHIKEY
RSAHICAPUYTWHW-UHFFFAOYSA-N
AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-03mi-0900000000-1927a204fe82188053e5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
121.028900 50014.000000 960
122.034200 4817.000000 92
123.044400 1994.000000 38
134.037400 7930.000000 152
135.045100 30588.000000 587
136.050000 2841.000000 55
137.060700 1917.000000 37
145.030100 726.000000 14
146.037800 1487.000000 29
147.044900 563.000000 11
149.061300 4983.000000 96
150.064900 675.000000 13
159.046300 626.000000 12
160.053800 1507.000000 29
161.025200 1543.000000 30
161.061300 1050.000000 20
162.032900 4197.000000 81
163.040800 26396.000000 507
164.048600 52035.000000 999
165.053700 6754.000000 130
166.056900 555.000000 11
176.048800 1830.000000 35
177.056800 24744.000000 475
178.063200 6456.000000 124
179.072300 20064.000000 385
180.076000 2624.000000 50
191.072200 856.000000 16
193.088200 637.000000 12
203.072700 760.000000 15
204.079500 623.000000 12
//
system version 2.2.8-SNAPSHOT