MassBank Record: MPR01796

Mass Spectrum

Chemical Structure

ACCESSION: MPR01796
RECORD_TITLE: Narirutin; LC-APCI-TOF; MS2; pos; NIB-0638
DATE: 2015.10.22 (Created 2015.10.22)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0638
COMMENT: NIB-0638(+)narirutinMS2.jdx
COMMENT: CHINPI
CH$NAME: Narirutin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C27H32O14
CH$EXACT_MASS: 580.17921
CH$SMILES: [C@@H]([C@H]5O)(O)[C@H](C)O[C@H]([C@@H]5O)OC[C@@H](O1)[C@H]([C@@H]([C@H]([C@@H]1Oc(c4)cc(O2)c(c4O)C(C[C@@H](c(c3)ccc(O)c3)2)=O)O)O)O
CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 14259-46-2
CH$LINK: KEGG C09793
CH$LINK: NIKKAJI J216.930D
AC$INSTRUMENT: QSTAR-XL, AB Sciex
AC$INSTRUMENT_TYPE: LC-APCI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Kinetex (3.0 x 50 mm x 2.6um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5 to 70 % (30 min) to 100 % (35 min) to 100 % (38 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  129.016 29.619 119
  129.021 50.352 202
  129.026 34.062 137
  129.031 48.871 196
  129.036 59.238 238
  129.041 56.276 226
  129.046 25.176 101
  147.013 29.619 119
  147.024 26.657 107
  147.029 29.619 119
  147.040 32.581 131
  152.975 38.505 155
  152.980 38.505 155
  152.986 62.200 250
  152.991 68.123 274
  152.997 79.971 321
  153.002 60.719 244
  153.008 56.276 226
  153.013 32.581 131
  194.977 38.505 155
  194.983 59.238 238
  194.990 85.895 345
  194.996 122.918 494
  195.002 111.071 446
  195.008 105.147 422
  195.015 53.314 214
  195.021 28.138 113
  218.987 37.024 149
  219.000 45.909 184
  219.007 37.024 149
  219.013 47.390 190
  244.991 26.657 107
  245.019 32.581 131
  262.991 35.543 143
  262.998 47.390 190
  263.005 44.428 178
  263.012 47.390 190
  263.020 35.543 143
  263.027 47.390 190
  263.041 32.581 131
  263.049 28.138 113
  272.979 38.505 155
  272.986 82.933 333
  272.993 90.338 363
  273.001 90.338 363
  273.008 106.628 428
  273.016 136.247 547
  273.023 211.775 850
  273.030 248.798 999
  273.038 223.622 898
  273.045 176.232 708
  273.053 99.223 398
  273.060 57.757 232
  273.067 62.200 250
  273.075 53.314 214
  273.082 35.543 143
  273.089 42.947 172
  273.097 44.428 178
  273.104 37.024 149
  273.112 42.947 172
  273.341 31.100 125
  273.348 32.581 131
  273.999 35.543 143
  274.006 44.428 178
  274.014 54.795 220
  274.021 60.719 244
  274.028 60.719 244
  274.036 94.780 381
  274.043 54.795 220
  274.051 53.314 214
  274.058 34.062 137
  274.065 29.619 119
  274.073 26.657 107
  285.021 28.138 113
  285.036 26.657 107
  297.023 28.138 113
  315.014 34.062 137
  315.022 35.543 143
  315.030 59.238 238
  315.038 38.505 155
  315.046 56.276 226
  315.054 28.138 113
  339.002 32.581 131
  339.010 51.833 208
  339.018 62.200 250
  339.026 65.161 262
  339.035 57.757 232
  339.043 59.238 238
  339.051 59.238 238
  339.059 42.947 172
  339.067 26.657 107
  365.047 28.138 113
  365.055 34.062 137
  365.064 31.100 125
  383.027 31.100 125
  383.036 34.062 137
  383.044 51.833 208
  383.053 34.062 137
  383.062 26.657 107
  383.071 34.062 137
//