ACCESSION: MSBNK-RIKEN-PR306589
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$SPLASH: splash10-014i-0900000000-202f9c372196dfbf2867
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  63.02156 20.0 20
  65.00062 25.0 25
  65.00575 7.0 7
  79.01694 8.0 8
  81.03291 18.0 18
  83.01196 14.0 14
  93.03268 21.0 21
  105.02991 13.0 13
  105.03569 18.0 18
  107.01112 149.0 149
  108.01614 6.0 6
  117.03271 1000.0 999
  118.03516 76.0 76
  121.02684 87.0 87
  148.01279 6.0 6
  149.02235 148.0 148
  150.99989 169.0 169
  152.00375 7.0 7
  153.00662 7.0 7
  155.04567 7.0 7
  155.05142 11.0 11
  156.05501 8.0 8
  157.06499 14.0 14
  158.03265 11.0 11
  159.04161 66.0 66
  169.05917 12.0 12
  179.07751 7.0 7
  180.0576 20.0 20
  181.06767 5.0 5
  183.04141 57.0 57
  185.02634 13.0 13
  197.06039 7.0 7
  199.03561 10.0 10
  199.04384 9.0 9
  201.05344 17.0 17
  209.02394 7.0 7
  224.05063 12.0 12
  225.04857 17.0 17
  225.05756 10.0 10
  226.05258 9.0 9
  227.02333 9.0 9
  227.03847 41.0 41
  228.0331 8.0 8
  241.04669 9.0 9
  269.04172 37.0 37
//