MassBank Record: MPR02971

Mass Spectrum

Chemical Structure

ACCESSION: MPR02971
RECORD_TITLE: [6]-Gingerol; LC-APCI-ITFT; MS2; neg; NIB-0799
DATE: 2016.01.13 (Created 2016.01.13)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0799
COMMENT: NIB-0799(-)6gingerolMS2.jdx
COMMENT: KANKYOU
CH$NAME: [6]-Gingerol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C17H26O4
CH$EXACT_MASS: 294.18311
CH$SMILES: CCCCC[C@]([H])(O)CC(=O)CCc(c1)cc(OC)c(O)c1
CH$IUPAC: InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1
CH$LINK: CAS 23513-14-6
CH$LINK: KEGG C10462
CH$LINK: NIKKAJI J46.683B
AC$INSTRUMENT: LTQ Orbitrap Elite, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Thermo Fisher Scientific Hypersil GOLD C18 (2.1 x 100 mm x 1.9um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 1 % (0 min) to 1 % (1 min) to 60 % (8 min) to 100 % (10 min) to 100 % (12 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.4 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % HCOOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % HCOOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 293.18
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  179.067 0.000 0
  179.068 3.392 1
  179.0682 170.708 17
  179.069 324.334 32
  179.0692 842.345 84
  179.070 2575.726 257
  179.0702 5693.838 569
  179.071 9088.698 908
  179.0712 10000.000 999
  179.072 6853.584 685
  179.0722 3591.260 359
  179.073 991.788 99
  179.0732 220.485 22
  179.074 165.884 17
  179.0742 198.284 20
  179.075 146.342 15
  179.0752 22.365 2
  179.076 0.000 0
  180.072 0.000 0
  180.0722 14.976 1
  180.073 48.738 5
  180.0732 150.769 15
  180.074 379.601 38
  180.0742 631.632 63
  180.075 766.708 77
  180.0752 565.224 56
  180.076 317.711 32
  180.0762 95.244 10
  180.077 20.008 2
  180.0772 0.000 0
  275.160 0.000 0
  275.161 13.706 1
  275.162 41.904 4
  275.163 132.382 13
  275.164 266.708 27
  275.165 409.584 41
  275.166 407.967 41
  275.167 259.620 26
  275.168 121.457 12
  275.169 25.976 3
  275.170 0.000 0
//