MassBank Record: MPR02969

Mass Spectrum

Chemical Structure

ACCESSION: MPR02969
RECORD_TITLE: [6]-Gingerol; LC-APCI-ITFT; MS2; neg; NIB-0796
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-0796
COMMENT: NIB-0796(-)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: 100
PK$PEAK: m/z int. rel.int.
  70.441 58.396 6
  70.613 59.424 6
  70.6132 59.225 6
  71.726 57.121 6
  77.028 55.926 6
  79.394 55.968 6
  81.026 54.794 5
  85.805 56.911 6
  86.362 59.942 6
  86.3622 57.994 6
  94.059 61.789 6
  94.0592 55.846 6
  96.622 55.225 6
  99.242 55.655 6
  108.585 62.603 6
  108.5852 58.939 6
  109.911 55.043 5
  109.9112 57.523 6
  110.991 61.184 6
  110.992 56.371 6
  115.774 56.390 6
  126.702 59.120 6
  126.703 59.549 6
  129.309 56.182 6
  132.746 59.539 6
  139.099 60.856 6
  139.0992 61.394 6
  155.687 55.041 5
  155.6872 55.423 6
  162.793 67.062 7
  162.7932 61.472 6
  177.474 56.330 6
  177.475 61.116 6
  179.069 310.732 31
  179.070 1572.429 157
  179.0702 4713.912 471
  179.071 7974.948 797
  179.0712 10000.000 999
  179.072 7601.047 759
  179.0722 4447.482 444
  179.073 1647.246 165
  179.0732 593.414 59
  179.074 172.852 17
  180.073 177.393 18
  180.074 386.762 39
  180.0742 605.250 60
  180.075 602.198 60
  180.0752 408.988 41
  180.076 226.225 23
  180.0762 104.663 10
  191.788 54.738 5
  191.7882 58.870 6
  193.086 110.549 11
  193.0862 175.870 18
  193.087 170.230 17
  193.088 104.044 10
  193.910 63.834 6
  193.911 67.300 7
  193.912 55.633 6
  198.719 57.336 6
  198.720 63.906 6
  204.878 62.843 6
  204.879 84.133 8
  206.454 60.608 6
  206.455 55.987 6
  208.584 54.875 5
  213.490 55.193 6
  213.491 59.761 6
  221.291 57.311 6
  231.966 93.748 9
  231.967 160.862 16
  231.968 182.519 18
  231.969 126.334 13
  231.9692 65.841 7
  232.983 80.028 8
  232.984 134.296 13
  232.985 159.049 16
  232.9852 118.756 12
  232.986 65.859 7
  240.921 55.112 6
  249.149 56.191 6
  249.1492 88.258 9
  249.150 83.993 8
  252.989 91.291 9
  252.990 152.635 15
  252.991 180.467 18
  252.9912 127.074 13
  252.992 63.531 6
  261.967 60.324 6
  262.655 59.235 6
  271.045 60.414 6
  275.163 79.269 8
  275.164 193.915 19
  275.165 322.460 32
  275.166 370.257 37
  275.167 259.888 26
  275.1672 139.004 14
  276.459 61.395 6
  276.460 60.386 6
  284.772 56.173 6
//