MassBank Record: MPR01778

Mass Spectrum

Chemical Structure

ACCESSION: MPR01778
RECORD_TITLE: Hesperidin; LC-APCI-TOF; MS2; pos; NIB-0667
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-0667
COMMENT: NIB-0667(+)hesperidinMS2.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: QSTAR-XL, AB Sciex
AC$INSTRUMENT_TYPE: LC-APCI-TOF
AC$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$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.
  129.021 56.278 177
  129.026 60.721 191
  129.031 56.278 177
  129.036 90.341 285
  129.041 88.860 280
  152.980 59.240 187
  152.986 85.898 271
  152.991 106.632 336
  152.997 102.189 322
  153.002 84.417 266
  153.008 48.873 154
  177.005 62.202 196
  177.011 88.860 280
  177.017 99.227 313
  177.023 96.265 303
  177.029 131.809 415
  177.035 100.708 317
  177.040 68.126 215
  177.046 56.278 177
  179.015 47.392 149
  194.977 75.531 238
  194.983 133.290 420
  194.990 204.378 644
  194.996 182.163 574
  195.002 191.049 602
  195.008 162.910 514
  195.015 90.341 285
  195.021 47.392 149
  218.980 51.835 163
  218.987 84.417 266
  218.993 90.341 285
  219.000 85.898 271
  219.007 87.379 275
  219.013 65.164 205
  244.984 48.873 154
  244.991 51.835 163
  262.983 62.202 196
  262.991 75.531 238
  262.998 97.746 308
  263.005 108.113 341
  263.012 96.265 303
  263.020 115.518 364
  263.027 81.455 257
  263.034 62.202 196
  263.041 60.721 191
  281.006 45.911 145
  302.985 85.898 271
  302.993 145.138 457
  303.000 168.834 532
  303.008 189.568 598
  303.016 191.049 602
  303.024 265.099 836
  303.032 316.934 999
  303.039 226.593 714
  303.047 136.252 429
  303.055 57.759 182
  303.211 47.392 149
  303.374 65.164 205
  303.382 118.480 373
  303.390 97.746 308
  303.997 60.721 191
  304.005 85.898 271
  304.013 112.556 355
  304.021 145.138 457
  304.028 145.138 457
  304.036 180.682 570
  304.044 118.480 373
  304.052 78.493 247
  304.060 65.164 205
  315.022 47.392 149
  315.038 78.493 247
  315.054 60.721 191
  327.003 53.316 168
  327.019 54.797 173
  327.027 53.316 168
  327.035 57.759 182
  327.043 56.278 177
  327.052 53.316 168
  345.011 50.354 159
  345.020 81.455 257
  345.028 90.341 285
  345.036 91.822 289
  345.045 100.708 317
  345.053 78.493 247
  345.061 59.240 187
  345.069 54.797 173
  369.012 69.607 219
  369.020 87.379 275
  369.029 94.784 299
  369.037 133.290 420
  369.046 102.189 322
  369.054 65.164 205
  369.063 51.835 163
  395.053 53.316 168
  395.061 50.354 159
  413.031 53.316 168
  413.040 57.759 182
  413.049 53.316 168
  413.058 66.645 210
  413.067 60.721 191
//