ACCESSION: MSBNK-RIKEN-PR308863
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: Annotation level-1

CH$NAME: Aristolochic acid C
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₆H₉NO₇
CH$EXACT_MASS: 327.248
CH$SMILES: OC(=O)C1=CC2=C(OCO2)C2=C1C(=CC1=CC=C(O)C=C21)[N+]([O-])=O
CH$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 NEGATIVE
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 5.95
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 326.03063

PK$SPLASH: splash10-000i-0090000000-61b10dc4402360a66011
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  91.71125 24.0 4
  163.05371 27.0 4
  165.06142 30.0 5
  177.03465 23.0 4
  178.04114 434.0 72
  179.03583 58.0 10
  179.04381 66.0 11
  180.05931 188.0 31
  182.83856 29.0 5
  183.04436 18.0 3
  190.38654 39.0 6
  191.05042 18.0 3
  195.04967 25.0 4
  206.03745 2180.0 363
  206.05441 24.0 4
  206.10516 18.0 3
  207.04123 487.0 81
  207.05869 45.0 7
  208.04106 50.0 8
  208.05238 125.0 21
  209.05569 47.0 8
  213.10919 20.0 3
  219.04155 47.0 8
  220.0529 25.0 4
  221.04272 27.0 4
  223.03433 33.0 5
  224.04486 20.0 3
  234.03415 21.0 3
  235.03827 103.0 17
  235.04764 46.0 8
  236.04778 6002.0 999
  236.06993 29.0 5
  236.19814 24.0 4
  237.05241 893.0 149
  237.81888 20.0 3
  238.05249 175.0 29
  238.06735 24.0 4
  244.94318 18.0 3
  249.55588 28.0 5
  252.02403 23.0 4
  257.41568 19.0 3
  280.0365 2159.0 359
  281.03894 626.0 104
  281.29398 21.0 3
  282.03409 88.0 15
  282.04865 36.0 6
  282.40567 23.0 4
  283.05911 18.0 3
  326.02957 239.0 40
//