ACCESSION: MSBNK-RIKEN-PR305523
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$SPLASH: splash10-0bu0-1910000000-f542b0b1be64ec9b94f4
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  63.02435 204.0 204
  65.00382 149.0 149
  66.0063 50.0 50
  73.99242 68.0 68
  80.02505 59.0 59
  83.01029 370.0 370
  87.02174 50.0 50
  91.01643 184.0 184
  94.00225 94.0 94
  95.0135 72.0 72
  96.02101 42.0 42
  107.00902 254.0 254
  107.01993 59.0 59
  108.02016 1000.0 999
  109.02487 92.0 92
  109.03352 96.0 96
  113.04398 94.0 94
  117.02857 46.0 46
  117.03453 107.0 107
  119.01405 138.0 138
  120.01553 53.0 53
  120.02344 201.0 201
  121.02563 39.0 39
  123.0135 59.0 59
  124.01433 44.0 44
  127.0593 50.0 50
  131.01312 44.0 44
  132.01596 66.0 66
  133.02657 98.0 98
  133.03586 57.0 57
  135.00262 57.0 57
  135.00865 109.0 109
  136.01616 63.0 63
  140.28821 53.0 53
  142.0417 46.0 46
  143.04826 284.0 284
  143.05667 46.0 46
  145.02829 42.0 42
  147.00845 55.0 55
  147.04196 129.0 129
  148.01241 138.0 138
  148.02077 158.0 158
  155.04568 96.0 96
  157.03084 175.0 175
  158.03792 74.0 74
  159.05466 57.0 57
  161.0293 85.0 85
  163.00137 733.0 732
  164.01035 114.0 114
  167.04951 50.0 50
  169.036 42.0 42
  170.03903 42.0 42
  171.04332 416.0 416
  175.03757 48.0 48
  181.02832 90.0 90
  182.02707 68.0 68
  182.0356 136.0 136
  183.04584 427.0 427
  184.04657 92.0 92
  185.01878 57.0 57
  186.02737 92.0 92
  187.03943 232.0 232
  188.04079 66.0 66
  190.01718 44.0 44
  193.02313 44.0 44
  199.03741 164.0 164
  201.01944 236.0 236
  210.03165 53.0 53
  211.04782 55.0 55
  215.03175 53.0 53
  215.04451 39.0 39
  226.01401 46.0 46
  226.02867 79.0 79
  227.0242 44.0 44
  242.01035 42.0 42
  242.02013 63.0 63
  244.03168 50.0 50
  271.01157 53.0 53
  271.02521 46.0 46
  272.02454 44.0 44
  283.02341 118.0 118
//