MassBank Record: MPR02801

Mass Spectrum

Chemical Structure

ACCESSION: MPR02801
RECORD_TITLE: Rutin; LC-ESI-ITFT; MS2; neg; NIB-0777
DATE: 2016.01.07 (Created 2016.01.07)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0777
COMMENT: NIB-0777(-)rutinMS2.jdx
COMMENT: YAKUMOSOU
CH$NAME: Rutin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C27H30O16
CH$EXACT_MASS: 610.15338
CH$SMILES: c(c5)(O)cc(c(c54)C(C(=C(O4)c(c3)ccc(O)c3O)O[C@@]([H])([C@]([H])(O)2)O[C@@]([H])([C@@]([H])(O)[C@]([H])(O)2)CO[C@@]([H])([C@]([H])(O)1)O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)1)=O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: CAS 153-18-4
CH$LINK: KEGG C05625
CH$LINK: NIKKAJI J818D
AC$INSTRUMENT: Orbitrap Velos Pro, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$CHROMATOGRAPHY: COLUMN_NAME Nomura Chemical Develosil C30-UG (2.0 x 150 mm x 5.0um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 5% (0 min) to 5 % (2 min) to 95 % (18 min) to 95 % (25 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: SOLVENT A:10mM ammonium formate/H2O
AC$CHROMATOGRAPHY: SOLVENT B:CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 609.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  178.998 84.022 8
  178.9982 175.949 18
  178.9983 226.706 23
  178.999 194.351 19
  178.9992 108.322 11
  229.050 61.702 6
  229.051 62.819 6
  255.029 108.197 11
  255.0292 280.041 28
  255.030 419.837 42
  255.0302 414.901 41
  255.0303 272.117 27
  255.031 108.55 11
  271.023 88.944 9
  271.024 333.135 33
  271.0242 609.4 61
  271.025 709.143 71
  271.0252 550.888 55
  271.026 273.187 27
  271.0262 73.232 7
  272.028 92.379 9
  272.0282 94.79 9
  272.029 64.088 6
  273.040 117.17 12
  273.0402 155.733 16
  273.041 137.301 14
  273.0412 78.564 8
  297.040 59.74 6
  297.0402 101.252 10
  297.041 111.392 11
  297.0412 81.952 8
  299.019 84.977 8
  299.020 135.621 14
  299.0202 140.951 14
  299.021 96.752 10
  300.025 94.896 9
  300.026 273.427 27
  300.0262 1670.765 167
  300.027 3781.924 378
  300.0272 5185.227 518
  300.028 4728.108 472
  300.0282 2834.404 283
  300.029 995.665 99
  300.0292 152.394 15
  301.025 61.648 6
  301.027 74.966 7
  301.029 64.802 6
  301.030 73.363 7
  301.0302 92.454 9
  301.031 72.129 7
  301.0312 105.589 11
  301.032 148.502 15
  301.033 1540.887 154
  301.034 5129.588 512
  301.0342 8920.925 891
  301.035 10000 999
  301.0352 7488.908 748
  301.036 3545.2 354
  301.0362 870.379 87
  301.037 98.903 10
  301.0372 80.208 8
  301.038 77.927 8
  301.039 74.273 7
  301.0392 64.707 6
  301.040 65.963 7
  301.0402 89.491 9
  301.041 78.477 8
  302.037 219.822 22
  302.038 675.72 68
  302.0382 1125.74 112
  302.039 1219.495 122
  302.0392 883.358 88
  302.040 402.198 40
  302.0402 93.392 9
  343.044 314.336 31
  343.045 692.075 69
  343.046 930.27 93
  343.0462 832.474 83
  343.047 488.319 49
  343.0472 166.155 17
  344.048 102.44 10
  344.049 132.504 13
  344.050 113.485 11
  344.0502 62.513 6
  373.056 76.51 8
  373.0562 85.478 9
  373.057 63.575 6
  454.081 69.856 7
  454.082 96.599 10
  454.083 88.615 9
  463.087 69.211 7
  463.088 100.969 10
  463.0882 96.792 10
  463.089 60.889 6
  591.133 79.631 8
  591.134 139.291 14
  591.135 155.607 16
  591.137 115.15 12
  591.192 69.849 7
  591.194 60.101 6
//