ACCESSION: MSBNK-RIKEN-PR302875
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$SPLASH: splash10-0fk9-0970000000-f9d3503e345683d85d01
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  67.01466 25.0 25
  67.01894 10.0 10
  68.99532 41.0 41
  85.01399 5.0 5
  91.0484 14.0 14
  91.05759 26.0 26
  109.03239 5.0 5
  111.00896 16.0 16
  115.04701 5.0 5
  119.04927 257.0 257
  120.05206 27.0 27
  121.01659 10.0 10
  121.02918 97.0 97
  131.05028 8.0 8
  141.06049 8.0 8
  141.06866 26.0 26
  145.00581 10.0 10
  145.02948 105.0 105
  146.034 13.0 13
  147.04584 7.0 7
  153.01802 725.0 724
  154.0235 91.0 91
  155.01414 6.0 6
  157.0614 5.0 5
  157.06784 9.0 9
  163.03864 62.0 62
  169.05743 10.0 10
  169.06508 11.0 11
  185.06329 7.0 7
  187.03758 26.0 26
  192.97939 5.0 5
  197.06128 12.0 12
  198.05272 9.0 9
  203.05943 5.0 5
  203.07559 7.0 7
  213.06027 7.0 7
  225.05334 20.0 20
  225.06192 12.0 12
  229.03926 29.0 29
  229.05077 40.0 40
  229.05902 14.0 14
  230.05391 6.0 6
  242.05653 13.0 13
  243.04842 6.0 6
  243.06377 40.0 40
  243.07323 20.0 20
  269.05521 8.0 8
  270.98129 8.0 8
  271.02274 5.0 5
  271.06076 1000.0 999
//