ACCESSION: MSBNK-RIKEN_NPDepo-CB000310
RECORD_TITLE: Phellamurin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans

CH$NAME: Phellamurin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₆H₃₀O₁₁
CH$EXACT_MASS: 518.5224
CH$SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O
CH$IUPAC: InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22?,23-,24?,26-/m1/s1
CH$LINK: CAS 52589-11-4
CH$LINK: CHEMSPIDER 168247
CH$LINK: INCHIKEY GRDZTDZJQRPNCN-GHYODRBMSA-N
CH$LINK: PUBCHEM CID:5317094

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-3904040000-03e45af52eaef8c08261
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  100.0000 53003.7734 30
  100.4000 444031.7188 261
  100.5000 791656.6875 467
  100.6000 1405100.5000 830
  100.7000 1606115.0000 949
  100.8000 1689720.6250 999
  100.9000 1273490.8750 752
  101.0000 1152882.2500 681
  101.1000 1050074.8750 620
  101.2000 673048.0000 397
  101.3000 398028.4375 234
  101.4000 373226.6563 219
  101.5000 59804.2813 34
  101.7000 69804.9844 40
  101.8000 56804.0547 32
  101.9000 93406.6719 54
  102.0000 59204.2344 34
  102.2000 38002.7148 21
  102.3000 48203.4453 27
  119.0000 90206.4453 52
  119.2000 103207.3672 60
  135.3000 162211.5938 94
  141.6000 80605.7734 46
  141.7000 96006.8516 55
  148.8000 39402.8320 22
  197.8000 44603.1953 25
  199.4000 44203.1602 25
  220.6000 55803.9844 32
  238.4000 49003.5039 28
  311.1000 59804.2773 34
  339.4000 40602.9023 23
  355.6000 37602.6875 21
  355.7000 40602.9023 23
  355.8000 61804.4141 35
  355.9000 39802.8438 22
  356.0000 61204.3672 35
  356.1000 46803.3438 26
  356.3000 78605.6172 45
  356.4000 207814.8281 121
  356.5000 352025.1875 207
  356.6000 387827.6250 228
  356.7000 449832.1250 265
  356.8000 424830.3750 250
  356.9000 470633.6563 277
  357.0000 473433.8125 279
  357.1000 483434.5625 285
  357.2000 444431.7813 262
  357.3000 376026.8750 221
  357.4000 318622.7500 187
  357.5000 80205.7344 46
  357.6000 80405.7422 46
  357.7000 38602.7578 21
  357.8000 86806.2031 50
  357.9000 73605.2578 42
  358.0000 150810.7656 88
  358.1000 87206.2266 50
  358.2000 88806.3438 51
  358.3000 87806.2734 50
  358.7000 41002.9297 23
  518.3000 71205.0781 41
  518.4000 234416.7188 137
  518.5000 394028.1250 232
  518.6000 438031.2813 258
  518.7000 412429.4375 243
  518.8000 511836.6250 301
  518.9000 553039.5000 326
  519.0000 432230.8438 254
  519.1000 524837.5000 309
  519.2000 560840.0625 330
  519.3000 411829.3750 242
  519.4000 190413.5938 111
  519.5000 141210.0938 82
  519.6000 122408.7344 71
  519.7000 149810.7031 87
  519.8000 163611.6875 95
  519.9000 122008.7109 71
  520.0000 227216.2031 133
  520.1000 148410.5938 86
  520.2000 113208.0859 65
  520.3000 77405.5234 44
  520.4000 61004.3555 35
  520.5000 41002.9297 23
  520.6000 47003.3594 26
  520.7000 40402.8867 22
  520.8000 62004.4297 35
  520.9000 54603.8984 31
  521.1000 62404.4570 35
  521.2000 48003.4258 27
  1036.2000 98007.0078 57
  1036.3000 153410.9531 89
  1036.4000 195814.0000 114
  1036.5000 188013.4375 110
  1036.6000 167611.9688 98
  1036.7000 272619.4688 160
  1036.8000 230616.4688 135
  1036.9000 328823.5313 193
  1037.0000 237816.9688 139
  1037.1000 237216.9375 139
  1037.2000 167611.9688 98
  1037.3000 160211.4375 93
  1037.4000 125408.9609 73
  1037.5000 104407.4609 60
  1037.6000 216615.4531 127
  1037.7000 195213.9531 114
  1037.8000 153410.9531 89
  1037.9000 131809.4219 77
  1038.0000 160611.4688 94
  1038.1000 118208.4453 68
  1038.2000 111807.9766 65
  1038.3000 90806.4922 52
  1038.4000 69804.9844 40
  1038.7000 41802.9844 23
  1038.9000 76605.4688 44
  1039.0000 111807.9766 65
  1039.1000 41802.9844 23
  1039.3000 56004.0000 32
  1039.5000 42003.0000 23
//