MassBank Record: MPR02970

Mass Spectrum

Chemical Structure

ACCESSION: MPR02970
RECORD_TITLE: [6]-Gingerol; LC-APCI-ITFT; MS2; neg; NIB-0797
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-0797
COMMENT: NIB-0797(-)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: 63
PK$PEAK: m/z int. rel.int.
  179.069 0.000 0
  179.0692 51.958 5
  179.070 1049.346 105
  179.0702 4005.052 400
  179.071 7261.307 725
  179.0712 10000.000 999
  179.072 8412.661 840
  179.0722 5174.125 517
  179.073 2273.720 227
  179.0732 900.379 90
  179.074 384.029 38
  179.0742 116.188 12
  179.075 0.000 0
  180.072 0.000 0
  180.073 27.484 3
  180.0732 175.491 18
  180.074 380.891 38
  180.0742 589.897 59
  180.075 586.872 59
  180.0752 391.498 39
  180.076 205.627 21
  180.0762 77.991 8
  180.077 18.602 2
  180.078 0.000 0
  193.084 0.000 0
  193.085 9.780 1
  193.0852 140.728 14
  193.086 414.835 41
  193.0862 709.551 71
  193.087 832.813 83
  193.088 591.904 59
  193.0882 320.579 32
  193.089 114.351 11
  193.0892 52.486 5
  193.090 0.000 0
  231.965 0.000 0
  231.966 75.946 8
  231.967 185.356 19
  231.9672 308.205 31
  231.968 345.722 35
  231.969 240.110 24
  231.970 125.720 13
  231.9702 36.520 4
  231.971 0.000 0
  252.987 0.000 0
  252.988 38.642 4
  252.989 151.424 15
  252.990 274.335 27
  252.991 367.591 37
  252.992 311.591 31
  252.993 192.177 19
  252.9932 83.363 8
  252.994 18.901 2
  252.995 0.000 0
  275.162 0.000 0
  275.163 72.122 7
  275.164 207.001 21
  275.165 361.250 36
  275.166 450.466 45
  275.167 331.949 33
  275.168 181.430 18
  275.169 51.860 5
  275.170 0.000 0
//