ACCESSION: MSBNK-RIKEN-PR306610
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$SPLASH: splash10-014i-0900000000-c0c13f4bebcd02d5dde3
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  63.0214 7.0 7
  64.9993 28.0 28
  65.0572 5.0 5
  77.03857 6.0 6
  78.49508 5.0 5
  81.0352 7.0 7
  82.03549 6.0 6
  83.01265 37.0 37
  84.01385 7.0 7
  105.03254 29.0 29
  107.01279 184.0 184
  108.01906 19.0 19
  117.03319 1000.0 999
  118.03699 74.0 74
  118.04498 10.0 10
  119.04465 9.0 9
  121.02523 36.0 36
  121.03069 89.0 89
  122.03186 6.0 6
  126.03077 7.0 7
  129.03419 11.0 11
  135.04137 8.0 8
  141.03526 14.0 14
  149.02232 153.0 153
  150.02104 7.0 7
  151.00294 121.0 121
  152.00299 10.0 10
  155.04753 10.0 10
  158.04074 7.0 7
  159.04288 54.0 54
  160.04202 10.0 10
  168.05972 14.0 14
  169.0629 5.0 5
  180.0517 8.0 8
  181.06268 13.0 13
  181.07028 9.0 9
  183.03296 15.0 15
  183.04521 32.0 32
  186.03146 12.0 12
  196.05087 11.0 11
  197.0258 8.0 8
  197.06409 10.0 10
  198.03267 6.0 6
  201.0563 37.0 37
  209.01331 5.0 5
  224.04254 6.0 6
  225.05617 9.0 9
  226.03043 6.0 6
  227.03896 33.0 33
  269.04611 26.0 26
//