ACCESSION: MSBNK-RIKEN-PR302881
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$SPLASH: splash10-0fr6-5900000000-4664655ce1b3500bbdb5
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  65.03767 174.0 174
  65.04236 81.0 81
  66.03989 56.0 56
  67.00658 49.0 49
  67.01958 183.0 183
  68.99665 435.0 435
  69.03083 125.0 125
  69.03501 301.0 301
  69.53948 44.0 44
  70.00049 42.0 42
  75.02576 42.0 42
  77.03381 42.0 42
  79.01515 58.0 58
  80.01314 74.0 74
  80.02785 83.0 83
  81.02858 49.0 49
  85.01787 72.0 72
  91.04235 238.0 238
  91.05439 931.0 930
  91.53775 42.0 42
  92.05473 125.0 125
  92.99259 46.0 46
  93.03219 72.0 72
  95.01333 79.0 79
  97.02732 53.0 53
  101.04074 83.0 83
  105.03468 65.0 65
  108.02078 60.0 60
  111.0088 120.0 120
  113.0395 44.0 44
  115.048 178.0 178
  115.05637 312.0 312
  116.05502 72.0 72
  117.03074 146.0 146
  118.04041 65.0 65
  118.65637 56.0 56
  119.04309 69.0 69
  119.05224 72.0 72
  121.01173 42.0 42
  121.01771 69.0 69
  121.02968 222.0 222
  124.01249 125.0 125
  125.0218 58.0 58
  127.0503 65.0 65
  131.04878 104.0 104
  132.05254 49.0 49
  137.01376 60.0 60
  139.03352 69.0 69
  139.04706 42.0 42
  140.0657 248.0 248
  141.02811 95.0 95
  141.06551 42.0 42
  145.00594 69.0 69
  145.02457 602.0 601
  146.02861 104.0 104
  146.03893 109.0 109
  147.03857 51.0 51
  150.04384 58.0 58
  151.04272 100.0 100
  152.05794 44.0 44
  153.01787 1000.0 999
  154.02179 62.0 62
  155.0181 74.0 74
  155.04323 86.0 86
  163.02924 42.0 42
  167.04765 88.0 88
  168.0322 49.0 49
  169.0237 79.0 79
  172.04726 46.0 46
  179.0544 67.0 67
  187.02652 46.0 46
  188.04008 42.0 42
  213.04991 53.0 53
  216.05258 56.0 56
  237.1132 53.0 53
  242.0531 42.0 42
  247.8835 62.0 62
//