ACCESSION: MSBNK-RIKEN-PR306565
RECORD_TITLE: Aloe-emodin; 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$NAME: Aloe-emodin
CH$COMPOUND_CLASS: Anthraquinones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O
CH$IUPAC: InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
CH$LINK: INCHIKEY YDQWDHRMZQUTBA-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 5.8893
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 269.04554694783

PK$SPLASH: splash10-014i-0900000000-47bc1f015bd8930a8233
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  63.02151 6.0 6
  65.00291 30.0 30
  66.00582 7.0 7
  79.01921 7.0 7
  81.03267 9.0 9
  83.00853 16.0 16
  83.01254 39.0 39
  89.00123 7.0 7
  93.03605 7.0 7
  105.0327 16.0 16
  107.01346 201.0 201
  108.01849 7.0 7
  117.03307 1000.0 999
  118.02892 11.0 11
  118.03857 75.0 75
  119.04251 7.0 7
  121.02776 75.0 75
  122.02839 12.0 12
  122.03685 6.0 6
  130.04083 13.0 13
  131.04965 16.0 16
  141.03079 13.0 13
  141.04062 6.0 6
  149.02267 157.0 157
  150.02301 7.0 7
  151.00085 155.0 155
  152.00461 24.0 24
  155.04726 16.0 16
  156.04999 10.0 10
  156.05988 8.0 8
  159.04198 61.0 61
  161.02191 8.0 8
  168.06049 8.0 8
  169.06796 29.0 29
  180.05559 7.0 7
  181.06476 14.0 14
  182.03613 10.0 10
  182.06718 7.0 7
  183.03461 8.0 8
  183.04146 32.0 32
  183.05223 17.0 17
  185.02122 11.0 11
  195.043 9.0 9
  196.04918 6.0 6
  197.06161 13.0 13
  199.03667 18.0 18
  201.05058 12.0 12
  201.06027 18.0 18
  225.04796 11.0 11
  225.05731 6.0 6
  226.06538 10.0 10
  227.01997 6.0 6
  227.03328 45.0 45
  228.03627 7.0 7
  269.03754 22.0 22
  269.04758 7.0 7
//