MassBank Record: MPR02973

Mass Spectrum

Chemical Structure

ACCESSION: MPR02973
RECORD_TITLE: [6]-Gingerol; LC-APCI-ITFT; MS2; neg; NIB-0801
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-0801
COMMENT: NIB-0801(-)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.
  72.614 28.016 3
  72.6142 30.518 3
  75.811 26.761 3
  76.703 27.132 3
  81.813 26.734 3
  88.709 26.334 3
  90.407 28.716 3
  112.207 26.089 3
  112.2072 26.124 3
  113.097 45.938 5
  113.0972 75.238 8
  113.0973 81.496 8
  113.098 52.901 5
  123.045 47.596 5
  123.0452 65.446 7
  123.0453 48.981 5
  132.590 26.074 3
  134.062 35.609 4
  134.063 38.459 4
  139.112 45.168 5
  139.113 60.539 6
  139.1132 48.576 5
  139.1133 26.855 3
  155.073 27.636 3
  155.0732 28.236 3
  158.948 26.029 3
  158.9482 30.877 3
  158.949 27.730 3
  164.047 51.480 5
  164.0472 79.467 8
  164.048 71.890 7
  164.0482 42.352 4
  179.067 55.763 6
  179.0672 139.840 14
  179.068 212.466 21
  179.0682 377.946 38
  179.069 609.883 61
  179.0692 1259.701 126
  179.070 3382.962 338
  179.0702 6589.342 658
  179.071 10000.000 999
  179.0712 9936.312 993
  179.072 6318.297 631
  179.0722 2899.944 290
  179.073 558.304 56
  179.076 60.148 6
  179.0762 214.258 21
  179.077 303.533 30
  179.0772 175.205 18
  179.078 97.872 10
  179.0782 117.940 12
  179.079 91.022 9
  179.0792 58.157 6
  179.080 52.400 5
  179.0802 26.773 3
  180.072 54.052 5
  180.073 159.500 16
  180.0732 371.063 37
  180.074 604.159 60
  180.075 715.186 71
  180.0752 521.839 52
  180.076 290.757 29
  180.0762 85.469 9
  185.667 26.251 3
  185.838 26.278 3
  199.336 41.427 4
  199.337 37.328 4
  206.537 27.218 3
  206.538 27.686 3
  224.716 26.885 3
  229.258 27.774 3
  231.966 39.284 4
  231.967 58.957 6
  231.968 55.362 6
  231.969 34.462 3
  232.984 37.392 4
  232.985 45.582 5
  232.9852 32.212 3
  233.987 26.965 3
  233.988 25.925 3
  252.990 42.274 4
  252.991 58.438 6
  252.9912 49.428 5
  252.992 29.510 3
  273.621 26.776 3
  273.6212 27.576 3
  275.162 27.382 3
  275.163 89.723 9
  275.164 204.016 20
  275.165 329.836 33
  275.166 370.703 37
  275.167 258.394 26
  275.168 137.616 14
  275.1682 39.698 4
  276.166 29.608 3
  276.167 53.428 5
  276.168 75.338 8
  276.169 68.664 7
  276.170 40.979 4
  291.892 28.367 3
//