ACCESSION: MSBNK-RIKEN-PR302923
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.8779
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 271.0600999

PK$SPLASH: splash10-0fk9-1970000000-24fdfe9eab279d61073c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  67.01788 48.0 48
  68.99256 10.0 10
  68.9991 28.0 28
  70.00184 6.0 6
  91.05309 80.0 80
  97.02948 9.0 9
  109.02208 9.0 9
  111.00806 20.0 20
  119.04855 263.0 263
  120.05539 22.0 22
  121.02876 83.0 83
  122.03187 12.0 12
  125.02207 12.0 12
  131.04417 5.0 5
  135.00395 6.0 6
  141.05678 10.0 10
  141.0686 31.0 31
  145.01628 8.0 8
  145.02753 84.0 84
  146.03482 12.0 12
  147.0777 6.0 6
  152.98628 6.0 6
  152.99991 25.0 25
  153.01839 649.0 648
  154.00053 6.0 6
  154.01877 35.0 35
  155.03923 5.0 5
  155.04967 18.0 18
  157.06473 11.0 11
  163.03792 56.0 56
  164.03947 7.0 7
  169.06319 9.0 9
  173.0602 7.0 7
  185.06023 15.0 15
  187.03101 5.0 5
  187.04118 11.0 11
  187.08105 11.0 11
  197.05028 23.0 23
  197.06038 29.0 29
  201.05577 8.0 8
  202.05206 11.0 11
  202.06419 12.0 12
  203.07794 7.0 7
  225.05452 14.0 14
  225.06337 12.0 12
  226.05579 8.0 8
  229.05029 39.0 39
  242.05951 8.0 8
  243.05859 35.0 35
  243.07097 30.0 30
  244.06946 8.0 8
  254.05672 9.0 9
  271.03271 11.0 11
  271.05978 1000.0 999
//