ACCESSION: MSBNK-RIKEN-PR305470
RECORD_TITLE: isorhamnetin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: isorhamnetin
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.265
CH$SMILES: COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
CH$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: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.140617
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 315.05102624783

PK$SPLASH: splash10-0a4i-1910000000-601d61861fa373cdc6e4
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  63.02494 261.0 261
  65.00455 214.0 214
  68.65692 58.0 58
  78.01144 83.0 83
  79.01713 147.0 147
  83.01138 297.0 297
  91.01586 114.0 114
  91.98422 81.0 81
  94.00234 119.0 119
  96.37637 78.0 78
  101.03361 50.0 50
  103.02656 106.0 106
  104.02622 131.0 131
  107.01066 75.0 75
  107.01861 214.0 214
  108.01973 1000.0 999
  109.02782 403.0 403
  113.03864 72.0 72
  115.01539 75.0 75
  116.02723 50.0 50
  117.03001 175.0 175
  119.88741 56.0 56
  120.02207 375.0 375
  124.0146 114.0 114
  127.046 111.0 111
  127.0527 61.0 61
  129.03206 53.0 53
  131.04202 56.0 56
  131.05203 58.0 58
  132.02525 131.0 131
  133.0231 144.0 144
  135.00822 589.0 588
  136.01295 258.0 258
  139.05824 56.0 56
  143.04755 367.0 367
  144.05257 56.0 56
  145.02415 72.0 72
  147.04373 94.0 94
  148.0143 344.0 344
  149.01898 83.0 83
  149.9975 117.0 117
  153.03426 56.0 56
  154.0442 114.0 114
  155.04939 297.0 297
  158.02899 69.0 69
  159.03685 81.0 81
  159.04303 114.0 114
  160.01692 92.0 92
  161.02187 50.0 50
  161.02802 72.0 72
  163.00275 717.0 716
  164.00531 86.0 86
  166.1158 64.0 64
  168.01921 50.0 50
  169.02838 153.0 153
  170.02628 69.0 69
  171.03653 75.0 75
  171.04657 261.0 261
  172.03949 67.0 67
  172.05023 83.0 83
  174.02834 119.0 119
  175.03868 67.0 67
  181.03078 131.0 131
  182.03954 164.0 164
  183.04192 158.0 158
  183.05092 58.0 58
  184.04916 69.0 69
  186.03419 78.0 78
  187.0356 128.0 128
  195.04939 119.0 119
  197.02336 133.0 133
  198.03343 67.0 67
  198.04057 108.0 108
  199.0367 136.0 136
  199.04311 300.0 300
  201.01328 122.0 122
  201.02534 103.0 103
  213.01633 136.0 136
  215.03111 178.0 178
  215.04469 72.0 72
  218.03838 64.0 64
  226.02321 111.0 111
  228.04713 61.0 61
  241.01314 92.0 92
  242.01186 94.0 94
  243.02428 239.0 239
  243.05026 50.0 50
  255.03453 67.0 67
//