ACCESSION: MSBNK-RIKEN-PR302929
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$SPLASH: splash10-0f6x-4900000000-881d6c7d8849e4a3556a
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  65.04213 92.0 92
  67.02273 63.0 63
  68.9978 73.0 73
  69.02489 52.0 52
  69.03117 157.0 157
  79.01582 161.0 161
  79.05544 94.0 94
  81.03329 73.0 73
  83.0144 57.0 57
  85.03104 73.0 73
  88.02563 57.0 57
  89.03379 67.0 67
  90.2972 40.0 40
  91.05463 1000.0 999
  92.0592 184.0 184
  92.99574 65.0 65
  93.03182 42.0 42
  101.02754 88.0 88
  101.03644 46.0 46
  102.85165 69.0 69
  107.00777 75.0 75
  108.04816 52.0 52
  111.00136 40.0 40
  111.01191 48.0 48
  112.01357 42.0 42
  116.0634 63.0 63
  117.02213 44.0 44
  117.02688 136.0 136
  117.03407 103.0 103
  119.04742 46.0 46
  119.05289 42.0 42
  121.01745 48.0 48
  121.02523 174.0 174
  121.03327 34.0 34
  127.04664 42.0 42
  127.05576 109.0 109
  131.03822 40.0 40
  131.04916 55.0 55
  135.00301 67.0 67
  139.04361 94.0 94
  140.05049 67.0 67
  140.06444 69.0 69
  141.06467 55.0 55
  141.0759 117.0 117
  145.02567 505.0 504
  151.05504 48.0 48
  152.05139 61.0 61
  153.01657 625.0 624
  153.02437 134.0 134
  154.02199 96.0 96
  155.04697 212.0 212
  163.0618 99.0 99
  168.05934 145.0 145
  169.03535 61.0 61
  170.06357 63.0 63
  171.05363 55.0 55
  196.05034 119.0 119
  197.05269 61.0 61
  197.06375 84.0 84
  198.05431 73.0 73
  242.05164 42.0 42
  269.04532 55.0 55
  271.05371 42.0 42
//