ACCESSION: MSBNK-RIKEN-PR040023
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.11.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,4',5,7-tetrahydroxy-3'-methoxyflavone
CH$NAME: Isorhamnetin
CH$NAME: Isor
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.05830
CH$SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: CAS 480-19-3
CH$LINK: KEGG C10084
CH$LINK: KNAPSACK C00004635
CH$LINK: PUBCHEM CID:5281654
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10197379

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 315.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0zfr-1941000000-10313269e61a0584f37f
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  63.0529 253 114
  65.0380 182 82
  79.7369 48 21
  83.0554 604 274
  83.8599 61 27
  84.7016 45 20
  91.0555 57 25
  94.0280 107 48
  94.9534 67 30
  95.9927 49 22
  106.1862 54 24
  107.0509 1530 694
  108.0239 846 384
  108.8914 162 73
  109.7594 52 23
  120.0509 227 103
  122.0359 166 75
  122.9466 51 23
  124.0326 171 77
  124.9927 53 24
  132.8540 45 20
  135.0343 206 93
  136.0186 429 194
  136.9430 98 44
  137.8422 48 21
  146.1147 50 22
  147.0764 51 23
  148.0417 836 379
  148.9639 160 72
  150.0206 275 124
  151.0283 2200 999
  151.9361 403 182
  152.8028 101 45
  153.6920 54 24
  154.9722 63 28
  158.9859 74 33
  159.9397 52 23
  161.0840 63 28
  162.0321 64 29
  163.0279 587 266
  164.0129 820 372
  164.8574 120 54
  165.8762 51 23
  166.9852 49 22
  171.0749 61 27
  171.9882 93 42
  172.9472 66 29
  173.9756 85 38
  174.9574 75 34
  176.0901 47 21
  182.0290 44 19
  183.0730 194 88
  184.0180 63 28
  184.9444 48 21
  185.9277 50 22
  187.0533 85 38
  188.0361 100 45
  189.0253 130 59
  189.9849 46 20
  192.0317 58 26
  198.0311 45 20
  199.0451 190 86
  200.0241 120 54
  201.0133 91 41
  201.9842 110 49
  202.9915 94 42
  211.0605 141 64
  212.0111 57 25
  215.0473 239 108
  216.0420 234 106
  216.9417 92 41
  226.0637 106 48
  227.0591 511 232
  227.9763 155 70
  228.9938 89 40
  229.9407 45 20
  243.0498 545 247
  244.0015 154 69
  252.8763 44 19
  253.9675 56 25
  255.0495 669 303
  255.9985 110 49
  256.8985 48 21
  271.0412 965 438
  271.9578 233 105
  272.7817 69 31
  283.0391 626 284
  283.8947 101 45
  297.2021 50 22
  299.0442 222 100
  300.0419 1259 571
  300.9412 232 105
  301.8309 72 32
//