MassBank Record: MPR02966

Mass Spectrum

Chemical Structure

ACCESSION: MPR02966
RECORD_TITLE: [6]-Gingerol; LC-APCI-ITFT; MS2; neg; NIB-0792
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-0792
COMMENT: NIB-0792(-)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.
  70.509 52.960 5
  73.802 63.640 6
  73.8022 63.611 6
  76.203 55.821 6
  77.602 54.070 5
  77.603 56.825 6
  82.608 56.562 6
  82.6082 53.735 5
  85.774 52.636 5
  89.901 53.352 5
  89.9012 58.050 6
  92.323 56.778 6
  95.036 54.262 5
  105.814 54.689 5
  109.272 57.503 6
  111.623 59.638 6
  113.098 80.046 8
  113.0982 54.974 5
  113.642 60.623 6
  113.643 57.945 6
  115.097 54.883 5
  115.098 57.518 6
  115.986 54.267 5
  115.9862 55.640 6
  118.860 54.736 5
  119.799 60.028 6
  120.252 55.605 6
  133.521 56.722 6
  137.323 56.333 6
  153.571 54.897 5
  153.5712 55.765 6
  157.388 55.417 6
  158.097 61.110 6
  158.098 59.625 6
  159.078 53.898 5
  159.0782 59.657 6
  164.048 56.235 6
  171.446 52.645 5
  179.067 62.045 6
  179.068 272.393 27
  179.0682 320.687 32
  179.069 95.103 10
  179.0692 266.006 27
  179.070 2567.112 256
  179.0702 5990.349 598
  179.071 9619.711 961
  179.0712 10000.000 999
  179.072 6788.002 678
  179.0722 3697.915 369
  179.073 1569.072 157
  179.0732 779.759 78
  179.074 325.759 33
  180.073 173.689 17
  180.074 501.194 50
  180.0742 844.484 84
  180.075 987.871 99
  180.0752 724.819 72
  180.076 421.448 42
  180.0762 171.346 17
  180.077 73.163 7
  187.423 71.334 7
  187.4232 76.529 8
  190.670 53.052 5
  191.138 61.460 6
  191.139 70.322 7
  195.159 53.399 5
  196.921 53.944 5
  200.742 56.120 6
  209.446 61.527 6
  209.447 56.187 6
  231.967 67.508 7
  231.968 95.538 10
  231.969 78.865 8
  232.983 82.985 8
  232.984 145.488 15
  232.985 166.138 17
  232.9852 111.364 11
  232.986 54.386 5
  249.149 58.530 6
  249.1492 102.466 10
  249.150 117.755 12
  249.151 89.530 9
  250.050 58.603 6
  250.051 59.022 6
  252.990 99.348 10
  252.991 137.839 14
  252.9912 110.636 11
  252.992 63.224 6
  260.693 58.946 6
  260.694 56.130 6
  264.940 59.394 6
  264.941 63.237 6
  264.942 52.694 5
  267.650 53.529 5
  275.163 126.160 13
  275.164 244.535 24
  275.165 346.767 35
  275.166 293.450 29
  275.167 176.780 18
  275.168 72.419 7
//