ACCESSION: MSBNK-RIKEN-PR305496
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$SPLASH: splash10-06r2-1910000000-e0c293965ee09c945031
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  63.02458 289.0 289
  65.00211 73.0 73
  65.00641 45.0 45
  81.00971 50.0 50
  83.01669 168.0 168
  91.01541 75.0 75
  91.01981 60.0 60
  95.00987 101.0 101
  95.01491 136.0 136
  96.0143 73.0 73
  96.02086 60.0 60
  97.02298 48.0 48
  97.0286 90.0 90
  107.01492 88.0 88
  108.0203 1000.0 999
  109.02174 83.0 83
  109.03098 48.0 48
  113.04113 55.0 55
  117.02794 58.0 58
  117.0351 158.0 158
  118.03725 80.0 80
  119.00986 141.0 141
  120.0218 108.0 108
  122.00168 53.0 53
  125.03893 90.0 90
  129.03307 63.0 63
  130.04402 106.0 106
  133.02718 121.0 121
  134.03802 63.0 63
  134.94762 85.0 85
  135.0063 188.0 188
  136.01909 206.0 206
  142.039 50.0 50
  143.0434 88.0 88
  143.05164 116.0 116
  145.02861 259.0 259
  145.0417 50.0 50
  147.01732 63.0 63
  147.03954 60.0 60
  148.01202 317.0 317
  148.02 284.0 284
  149.0498 88.0 88
  150.99997 50.0 50
  154.04225 78.0 78
  155.04584 211.0 211
  157.01764 50.0 50
  157.02798 55.0 55
  159.04286 204.0 204
  161.02391 133.0 133
  163.00475 317.0 317
  163.02628 60.0 60
  167.04579 50.0 50
  170.03546 58.0 58
  171.04497 118.0 118
  172.04265 50.0 50
  173.01851 151.0 151
  174.02214 68.0 68
  174.03111 48.0 48
  175.03745 63.0 63
  182.03552 324.0 324
  183.03078 106.0 106
  183.04556 58.0 58
  184.05055 50.0 50
  185.01993 80.0 80
  185.02681 65.0 65
  187.03917 269.0 269
  188.03705 95.0 95
  198.02844 352.0 352
  199.05247 45.0 45
  200.0096 45.0 45
  200.06252 65.0 65
  201.0202 78.0 78
  202.01701 60.0 60
  202.02405 73.0 73
  214.03111 128.0 128
  215.03348 58.0 58
  216.0262 45.0 45
  226.01297 85.0 85
  242.01596 123.0 123
  245.03336 60.0 60
  256.03375 68.0 68
  271.0415 63.0 63
//