ACCESSION: MSBNK-RIKEN-PR300425
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$SPLASH: splash10-001i-0190000000-0d745d2847032d255bb5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  126.04327 93.0 93
  139.04802 66.0 66
  143.04866 62.0 62
  152.00208 107.0 107
  153.07201 83.0 83
  153.07979 114.0 114
  156.04703 118.0 118
  157.02745 69.0 69
  180.04677 87.0 87
  181.05745 93.0 93
  196.04539 73.0 73
  207.04529 156.0 156
  207.05876 121.0 121
  208.05869 87.0 87
  209.04576 83.0 83
  209.05717 135.0 135
  211.05896 107.0 107
  224.04198 80.0 80
  224.04964 83.0 83
  225.05327 138.0 138
  225.06294 59.0 59
  237.0466 66.0 66
  237.05621 118.0 118
  238.06677 183.0 183
  240.05807 66.0 66
  246.32249 90.0 90
  254.06271 118.0 118
  264.03488 125.0 125
  266.26062 62.0 62
  267.05029 308.0 308
  267.06842 83.0 83
  281.0452 502.0 501
  282.03653 87.0 87
  282.06326 1000.0 999
  284.05939 581.0 580
  310.03595 218.0 218
  311.04453 87.0 87
//