MassBank Record: MPR02808

Mass Spectrum

Chemical Structure

ACCESSION: MPR02808
RECORD_TITLE: Rutin; LC-ESI-ITFT; MS2; neg; NIB-0848
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-0848
COMMENT: NIB-0848(-)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 83.383 8
  178.9982 179.702 18
  178.9983 238.824 24
  178.999 210.995 21
  178.9992 120.801 12
  243.030 64.754 6
  255.029 105.216 11
  255.0292 284.921 28
  255.030 448.246 45
  255.0302 464.002 46
  255.0303 318.740 32
  255.031 132.209 13
  256.033 60.653 6
  271.024 96.955 10
  271.0242 349.733 35
  271.0243 658.959 66
  271.025 795.207 79
  271.0252 642.059 64
  271.026 330.685 33
  271.0262 87.594 9
  272.028 91.410 9
  272.0282 100.729 10
  272.029 73.176 7
  273.040 132.559 13
  273.0402 184.431 18
  273.041 170.583 17
  273.0412 103.183 10
  297.040 98.110 10
  297.041 111.527 11
  297.0412 84.693 8
  299.019 83.685 8
  299.020 143.474 14
  299.0202 158.709 16
  299.021 116.441 12
  300.023 61.847 6
  300.026 310.645 31
  300.0262 1678.467 168
  300.027 3873.053 387
  300.0272 5454.971 545
  300.028 5109.580 510
  300.0282 3140.496 314
  300.029 1110.813 111
  300.0292 126.711 13
  300.031 75.621 8
  301.029 83.533 8
  301.030 70.939 7
  301.0302 117.163 12
  301.031 76.234 8
  301.032 117.403 12
  301.033 139.964 14
  301.0332 1757.697 176
  301.034 5342.149 534
  301.0342 9054.101 905
  301.035 10000.000 999
  301.0352 7369.462 736
  301.036 3374.805 337
  301.0362 712.705 71
  301.037 77.825 8
  301.0372 96.277 10
  301.038 114.582 11
  301.0382 137.434 14
  301.040 65.375 7
  301.0402 97.626 10
  301.042 69.706 7
  302.037 219.586 22
  302.038 658.602 66
  302.0382 1107.089 111
  302.039 1215.761 121
  302.0392 892.135 89
  302.040 407.157 41
  302.0402 85.747 9
  313.035 64.840 6
  325.035 65.671 7
  325.0352 68.739 7
  343.044 69.573 7
  343.0442 329.614 33
  343.045 724.523 72
  343.046 989.166 99
  343.0462 902.808 90
  343.047 540.326 54
  343.0472 184.092 18
  344.048 109.692 11
  344.049 144.861 14
  344.050 126.899 13
  344.0502 71.594 7
  373.056 87.903 9
  373.057 98.429 10
  373.0572 73.032 7
  454.081 91.466 9
  454.082 125.699 13
  454.083 114.036 11
  454.084 66.720 7
  463.087 96.321 10
  463.088 140.232 14
  463.089 135.518 14
  463.0892 86.426 9
  591.133 87.228 9
  591.134 149.089 15
  591.135 166.035 17
  591.137 123.351 12
//