MassBank Record: MPR02804

Mass Spectrum

Chemical Structure

ACCESSION: MPR02804
RECORD_TITLE: Rutin; LC-ESI-ITFT; MS2; neg; NIB-0780
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-0780
COMMENT: NIB-0780(-)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 82.013 8
  178.9982 180.733 18
  178.9983 250.362 25
  178.999 231.706 23
  178.9992 139.184 14
  229.050 57.937 6
  229.051 66.169 7
  255.029 90.305 9
  255.0292 246.421 25
  255.030 398.261 40
  255.0302 424.634 42
  255.0303 300.073 30
  255.031 126.564 13
  256.033 57.225 6
  271.024 71.732 7
  271.0242 267.361 27
  271.0243 527.569 53
  271.025 665.848 67
  271.0252 561.348 56
  271.026 300.702 30
  271.0262 79.916 8
  272.028 85.532 9
  272.0282 97.561 10
  272.029 72.994 7
  273.040 98.935 10
  273.0402 144.308 14
  273.041 140.098 14
  273.0412 89.188 9
  297.040 71.74 7
  297.041 90.419 9
  297.0412 76.173 8
  299.019 58.731 6
  299.020 109.71 11
  299.0202 132.543 13
  299.021 106.958 11
  299.0212 54.043 5
  300.026 226.38 23
  300.0262 1231.885 123
  300.027 3053.039 305
  300.0272 4609.513 460
  300.028 4623.274 462
  300.0282 3053.264 305
  300.029 1164.605 116
  300.0292 133.155 13
  300.030 75.834 8
  301.023 53.937 5
  301.025 51.777 5
  301.028 57.621 6
  301.030 110.142 11
  301.031 55.011 5
  301.0312 108.28 11
  301.033 153.169 15
  301.0332 1452.646 145
  301.034 4691.313 469
  301.0342 8494.672 849
  301.035 10000 999
  301.0352 7862.374 785
  301.036 3854.04 385
  301.0362 850.976 85
  301.037 149.409 15
  301.039 68.767 7
  301.0392 123.589 12
  301.041 82.391 8
  301.042 55.652 6
  301.043 53.743 5
  301.044 56.549 6
  301.046 57.206 6
  302.037 197.718 20
  302.038 606.896 61
  302.0382 1058.593 106
  302.039 1205.745 120
  302.0392 915.225 91
  302.040 427.297 43
  302.0402 84.333 8
  313.035 56.985 6
  343.044 52.532 5
  343.0442 259.468 26
  343.045 601.032 60
  343.046 859.885 86
  343.0462 819.773 82
  343.047 511.762 51
  343.0472 180.686 18
  344.048 100.692 10
  344.049 137.506 14
  344.050 125.322 13
  344.0502 74.085 7
  373.056 70.616 7
  373.057 81.803 8
  373.0572 63.672 6
  454.082 68.836 7
  454.083 67.412 7
  463.087 59.586 6
  463.088 93.895 9
  463.089 97.207 10
  463.0892 66.3 7
  591.133 79.864 8
  591.134 144.616 14
  591.135 169.369 17
  591.137 132.247 13
  591.138 64.325 6
//