MassBank Record: MPR02967

Mass Spectrum

Chemical Structure

ACCESSION: MPR02967
RECORD_TITLE: [6]-Gingerol; LC-APCI-ITFT; MS2; neg; NIB-0793
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-0793
COMMENT: NIB-0793(-)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.
  99.080 37.686 4
  99.0802 58.203 6
  99.0803 60.709 6
  99.0804 196.028 20
  99.0805 336.639 34
  99.081 495.819 50
  99.0812 903.093 90
  99.0813 1520.980 152
  99.0814 2139.591 214
  99.0815 1952.671 195
  99.082 1119.295 112
  99.0822 319.228 32
  99.083 152.107 15
  99.0832 204.235 20
  99.0833 131.243 13
  99.0834 40.874 4
  99.084 128.662 13
  99.0842 111.293 11
  99.0843 49.495 5
  100.084 14.506 1
  100.0842 25.620 3
  100.085 43.761 4
  100.0852 63.614 6
  100.0853 64.205 6
  100.0854 38.472 4
  100.086 13.678 1
  123.044 14.720 1
  123.045 24.794 2
  123.0452 31.878 3
  123.0453 23.819 2
  177.054 15.522 2
  177.055 25.166 3
  177.0552 31.468 3
  177.056 24.348 2
  178.061 12.914 1
  178.0612 20.979 2
  178.062 34.794 3
  178.0622 72.036 7
  178.063 124.861 12
  178.0632 176.739 18
  178.064 162.414 16
  178.0642 96.109 10
  178.065 33.568 3
  179.069 21.684 2
  179.0692 35.041 4
  179.070 66.373 7
  179.0702 128.000 13
  179.071 199.044 20
  179.0712 225.124 22
  179.072 153.803 15
  179.0722 75.452 8
  192.073 20.971 2
  192.074 40.479 4
  192.0742 63.472 6
  192.075 72.060 7
  192.0752 48.429 5
  192.076 22.471 2
  193.082 112.588 11
  193.083 207.595 21
  193.0832 317.971 32
  193.084 766.383 77
  193.0842 1280.912 128
  193.085 1947.886 195
  193.086 3797.795 379
  193.0862 6801.865 680
  193.087 10000.000 999
  193.0872 9781.557 977
  193.088 5925.310 592
  193.0882 2280.876 228
  193.090 451.005 45
  193.091 628.856 63
  193.0912 412.140 41
  193.092 314.886 31
  193.0922 504.669 50
  193.093 481.418 48
  193.0932 196.946 20
  193.094 27.944 3
  194.087 17.291 2
  194.0872 43.485 4
  194.088 75.915 8
  194.089 129.979 13
  194.0892 272.244 27
  194.090 443.145 44
  194.0902 563.354 56
  194.091 431.989 43
  194.092 241.983 24
  194.0922 42.432 4
  275.161 14.791 1
  275.162 31.211 3
  275.163 60.621 6
  275.164 133.272 13
  275.165 218.636 22
  275.166 278.453 28
  275.167 215.153 21
  275.168 121.538 12
  275.1682 26.129 3
  276.167 19.053 2
  276.168 32.399 3
  276.169 38.586 4
  276.170 26.051 3
//