ACCESSION: MSBNK-RIKEN-PR302905
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$SPLASH: splash10-0uxu-4900000000-602480a432f02ddda3ce
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  55.71095 58.0 58
  63.02285 109.0 109
  64.11269 48.0 48
  65.03666 77.0 77
  66.31146 44.0 44
  67.0118 75.0 75
  67.02159 174.0 174
  68.99498 271.0 271
  69.02833 48.0 48
  69.03346 143.0 143
  75.01985 73.0 73
  77.03595 114.0 114
  79.01548 44.0 44
  83.01498 51.0 51
  89.03781 126.0 126
  91.05396 1000.0 999
  91.06309 56.0 56
  92.05183 58.0 58
  92.05965 90.0 90
  92.998 80.0 80
  93.02418 51.0 51
  93.03201 41.0 41
  95.05011 87.0 87
  97.00407 70.0 70
  101.04453 56.0 56
  102.04266 73.0 73
  111.01417 51.0 51
  115.04822 295.0 295
  115.05928 148.0 148
  116.05733 56.0 56
  117.03389 186.0 186
  117.04014 65.0 65
  118.03822 65.0 65
  118.06429 123.0 123
  119.03845 48.0 48
  119.04565 361.0 361
  119.05289 92.0 92
  120.05446 48.0 48
  121.02573 116.0 116
  121.03558 104.0 104
  121.05418 56.0 56
  122.0388 111.0 111
  123.157 41.0 41
  126.04858 51.0 51
  127.06003 61.0 61
  128.05759 48.0 48
  130.57341 51.0 51
  134.02959 44.0 44
  140.06953 116.0 116
  141.06636 70.0 70
  143.05096 63.0 63
  144.99089 51.0 51
  145.01569 128.0 128
  145.02412 550.0 549
  145.03125 177.0 177
  145.04018 51.0 51
  146.61436 41.0 41
  150.04802 75.0 75
  151.05211 68.0 68
  153.01524 937.0 936
  153.02405 794.0 793
  153.97894 65.0 65
  155.04532 65.0 65
  156.01936 82.0 82
  156.05693 48.0 48
  158.9518 48.0 48
  159.03989 85.0 85
  168.05136 80.0 80
  169.06337 61.0 61
  173.05942 109.0 109
  197.06036 68.0 68
  204.01347 70.0 70
  213.05074 73.0 73
  219.28987 53.0 53
  265.60141 53.0 53
  271.04785 128.0 128
  271.06531 160.0 160
//