MassBank Record: MPR02799

Mass Spectrum

Chemical Structure

ACCESSION: MPR02799
RECORD_TITLE: Rutin; LC-ESI-ITFT; MS2; neg; NIB-0773
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-0773
COMMENT: NIB-0773(-)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.
  178.998 105.023 10
  178.9982 197.629 20
  178.999 238.671 24
  178.9992 192.4 19
  178.9993 97.848 10
  229.051 74.743 7
  229.0512 75.345 8
  243.030 71.257 7
  243.0302 74.312 7
  255.029 146.887 15
  255.030 337.172 34
  255.0302 476.327 48
  255.0303 447.877 45
  255.031 275.092 27
  255.0312 94.351 9
  257.046 61.577 6
  271.024 136.83 14
  271.0242 410.425 41
  271.025 700.564 70
  271.0252 781.318 78
  271.026 580.513 58
  271.0262 264.759 26
  272.028 86.389 9
  272.029 85.133 9
  273.040 62.74 6
  273.0402 126.501 13
  273.041 161.822 16
  273.0412 138.368 14
  273.0413 76.128 8
  285.041 61.113 6
  297.040 63.411 6
  297.041 104.345 10
  297.0412 111.845 11
  297.042 79.234 8
  299.019 94.737 9
  299.020 149.902 15
  299.0202 155.324 16
  299.021 105.77 11
  300.023 85.655 9
  300.026 539.769 54
  300.027 2224.477 222
  300.0272 4621.093 462
  300.028 6057.089 605
  300.0282 5303.225 530
  300.029 2992.933 299
  300.0292 889.384 89
  300.030 71.737 7
  300.031 66.815 7
  300.033 74.942 7
  301.025 61.499 6
  301.026 71.111 7
  301.029 70.366 7
  301.030 122.708 12
  301.031 126.913 13
  301.032 80.494 8
  301.033 358.526 36
  301.034 2377.093 237
  301.0342 6242.241 624
  301.035 9720.886 971
  301.0352 10000 999
  301.036 6812.304 681
  301.0362 2755.534 275
  301.037 369.028 37
  301.0372 153.285 15
  301.038 90.656 9
  301.039 110.638 11
  301.040 111.2 11
  301.041 103.634 10
  301.044 63.847 6
  302.037 285.759 29
  302.038 746.612 75
  302.0382 1159.472 116
  302.039 1191.264 119
  302.0392 812.133 81
  302.040 330.659 33
  313.035 68.631 7
  343.044 96.943 10
  343.045 383.309 38
  343.0452 775.297 77
  343.046 995.431 99
  343.047 855.332 85
  343.0472 473.527 47
  343.048 138.022 14
  344.049 122.321 12
  344.0492 154.713 15
  344.050 130.276 13
  344.051 70.105 7
  355.046 63.567 6
  373.056 64.168 6
  373.0562 103.827 10
  373.057 109.904 11
  373.058 77.156 8
  463.087 86.41 9
  463.088 117.497 12
  463.089 107.211 11
  463.090 63.866 6
  591.133 102.235 10
  591.135 167.631 17
  591.136 180.481 18
  591.137 129.483 13
//