MassBank Record: MPR01929

Mass Spectrum

Chemical Structure

ACCESSION: MPR01929
RECORD_TITLE: Hesperidin; LC-ESI-QQ; MS2; pos; NIB-0673
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-0673
COMMENT: NIB-0673(+)hesperidinQqQMS2.jdx
COMMENT: CHINPI
CH$NAME: Hesperidin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C28H34O15
CH$EXACT_MASS: 610.18977
CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(C2)c(c1)ccc(c1O)OC
CH$IUPAC: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: CAS 520-26-3
CH$LINK: KEGG C09755
CH$LINK: NIKKAJI J4.480F
AC$INSTRUMENT: API3000, AB Sciex
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 1000
AC$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 611
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  70.700 57006.000 69
  70.800 95009.992 114
  70.900 152015.984 183
  71.000 128263.492 154
  71.100 171018.000 206
  71.200 85509.000 103
  71.300 161516.984 194
  71.400 52255.500 63
  75.100 23752.498 29
  84.400 28503.000 34
  84.500 95009.992 114
  84.600 180519.000 217
  84.700 156766.484 188
  84.800 242275.500 291
  84.900 299281.500 360
  85.000 313532.969 377
  85.100 289780.469 348
  85.200 280279.469 337
  85.300 156766.484 188
  85.400 33253.500 40
  102.800 19001.998 23
  128.600 23752.498 29
  128.700 47504.996 57
  128.800 99760.500 120
  128.900 128263.492 154
  129.000 99760.500 120
  129.100 99760.500 120
  129.200 114012.000 137
  129.300 23752.498 29
  147.100 23752.498 29
  147.200 38003.996 46
  147.400 23752.498 29
  151.000 19001.998 23
  152.700 42754.500 51
  152.800 57006.000 69
  152.900 85509.000 103
  153.000 71257.500 86
  153.100 66507.000 80
  153.200 57006.000 69
  153.300 61756.496 74
  176.900 23752.498 29
  177.000 52255.500 63
  177.100 33253.500 40
  177.200 90259.500 108
  177.300 61756.496 74
  178.800 38003.996 46
  179.000 33253.500 40
  179.100 19001.998 23
  179.200 28503.000 34
  194.700 52255.500 63
  194.800 61756.496 74
  194.900 114012.000 137
  195.000 57006.000 69
  195.100 71257.500 86
  195.200 95009.992 114
  218.700 19001.998 23
  218.800 47504.996 57
  218.900 23752.498 29
  219.000 19001.998 23
  219.100 38003.996 46
  219.200 33253.500 40
  244.600 19001.998 23
  244.800 23752.498 29
  245.100 42754.500 51
  245.200 23752.498 29
  245.300 19001.998 23
  262.600 23752.498 29
  262.800 33253.500 40
  262.900 57006.000 69
  263.000 71257.500 86
  263.100 61756.496 74
  263.200 33253.500 40
  263.300 42754.500 51
  263.400 23752.498 29
  280.900 23752.498 29
  281.000 33253.500 40
  281.100 23752.498 29
  281.200 28503.000 34
  281.300 71257.500 86
  281.600 23752.498 29
  302.600 85509.000 103
  302.700 142515.000 171
  302.800 161516.984 194
  302.900 370538.969 445
  303.000 551058.000 662
  303.100 712575.000 856
  303.200 831337.500 999
  303.300 646067.938 776
  303.400 560558.938 674
  303.500 161516.984 194
  303.600 52255.500 63
  303.800 28503.000 34
  315.300 23752.498 29
  315.500 23752.498 29
  327.200 28503.000 34
  345.000 38003.996 46
  368.800 28503.000 34
  369.200 23752.498 29
  395.000 23752.498 29
  395.100 23752.498 29
//