MassBank Record: MPR03048

Mass Spectrum

Chemical Structure

ACCESSION: MPR03048
RECORD_TITLE: nodakenin; LC-ESI-ITFT; MS; neg; NIB-0841
DATE: 2016.07.27 (Created 2016.07.27)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0841
COMMENT: NIB-0841(-)nodakeninMS.jdx
COMMENT: KYOUKATSU
CH$NAME: nodakenin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C20H24O9
CH$EXACT_MASS: 408.14203
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C)(C)[C@@]([H])(C2)Oc(c3)c(cc(C=4)c(OC(=O)C4)3)2
CH$IUPAC: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
CH$LINK: CAS 495-31-8
CH$LINK: KEGG C09279
CH$LINK: NIKKAJI J10.620H
AC$INSTRUMENT: LTQ Orbitrap Elite, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 230 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex C18 (2.1 x 150 mm x 2.6um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 2% (0 min) to 2 % (2 min) to 98 % (18 min) to 98 % (23 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.76
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  161.024 100.442 10
  161.025 117.439 12
  191.034 99.694 10
  191.0342 156.978 16
  191.035 194.991 19
  191.0352 165.326 17
  191.036 104.989 10
  193.048 104.839 10
  193.049 313.419 31
  193.0492 635.904 64
  193.050 979.409 98
  193.051 1087.024 109
  193.0512 790.808 79
  193.052 456.655 46
  193.0522 166.681 17
  194.054 98.781 10
  205.014 100.636 10
  227.070 134.747 13
  227.071 214.827 21
  227.0712 280.300 28
  227.072 255.329 26
  227.073 168.602 17
  249.079 125.648 13
  249.080 150.098 15
  249.081 122.508 12
  389.123 119.449 12
  389.125 123.760 12
  407.131 105.499 11
  407.133 158.673 16
  407.135 183.096 18
  407.137 147.570 15
  443.107 225.570 23
  443.109 369.702 37
  443.111 500.847 50
  443.113 479.679 48
  443.115 328.348 33
  443.117 177.145 18
  444.116 99.217 10
  445.106 105.730 11
  445.108 128.259 13
  445.110 108.929 11
  453.129 1254.447 125
  453.131 3931.350 393
  453.133 7052.645 705
  453.135 10000.000 999
  453.137 9386.890 938
  453.139 6258.521 625
  453.142 3267.165 326
  453.144 1239.625 124
  453.146 334.975 33
  454.134 107.262 11
  454.136 423.296 42
  454.138 1031.729 103
  454.140 1697.491 170
  454.142 2231.163 223
  454.145 1941.703 194
  454.147 1240.098 124
  454.149 577.853 58
  454.151 170.547 17
  455.140 141.150 14
  455.142 248.140 25
  455.144 355.708 36
  455.146 385.399 39
  455.148 298.969 30
  455.150 186.159 19
  515.110 106.357 11
  515.113 275.076 27
  515.115 489.184 49
  515.118 703.247 70
  515.120 735.918 74
  515.123 533.493 53
  515.125 311.992 31
  515.128 114.199 11
  516.117 99.516 10
  516.120 158.551 16
  516.122 203.756 20
  516.125 184.432 18
  516.127 123.354 12
  533.166 102.947 10
  677.168 110.984 11
  677.172 129.703 13
  677.176 100.039 10
  691.178 124.220 12
  691.182 224.566 22
  691.186 325.577 33
  691.190 330.565 33
  691.194 231.201 23
  691.197 129.900 13
  692.190 99.658 10
  705.194 128.759 13
  705.198 216.003 22
  705.202 292.009 29
  705.206 266.996 27
  705.210 177.106 18
  706.205 102.652 10
  706.209 100.680 10
  723.344 103.666 10
  769.350 103.677 10
  861.278 109.976 11
  861.283 123.526 12
//