ACCESSION: MSBNK-RIKEN-PR300385
RECORD_TITLE: Aristolochic acid C; 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$NAME: Aristolochic acid C
CH$COMPOUND_CLASS: Aristolochic acids and derivatives
CH$FORMULA: C₁₆H₉NO₇
CH$EXACT_MASS: 327.248
CH$SMILES: OC(=O)C1=CC2=C(OCO2)C2=C3C=C(O)C=CC3=CC(=C12)N(=O)=O
CH$IUPAC: InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)
CH$LINK: INCHIKEY NBFGYDJKTHENDP-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 5.956833
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 328.0451781

PK$SPLASH: splash10-001i-0290000000-ddc1fbf38993e6260f54
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  153.06476 193.0 193
  154.08018 94.0 94
  155.04922 115.0 115
  155.08189 115.0 115
  164.04512 135.0 135
  180.03763 266.0 266
  181.06848 203.0 203
  182.0638 135.0 135
  194.04156 109.0 109
  208.05772 193.0 193
  208.42062 141.0 141
  209.07695 141.0 141
  211.12111 135.0 135
  212.07002 94.0 94
  224.0397 146.0 146
  224.05092 161.0 161
  226.02621 130.0 130
  237.03372 307.0 307
  237.05405 328.0 328
  237.06566 115.0 115
  238.06274 104.0 104
  253.05067 229.0 229
  256.05972 135.0 135
  266.04105 120.0 120
  266.05118 224.0 224
  267.04944 120.0 120
  267.05984 156.0 156
  281.03104 99.0 99
  281.04742 240.0 240
  282.04971 1000.0 999
  284.05545 458.0 458
  284.07108 135.0 135
  285.05551 89.0 89
  285.06866 151.0 151
  310.0239 146.0 146
  310.03632 198.0 198
  311.03241 151.0 151
//