ACCESSION: MSBNK-RIKEN-PR310432
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: Others
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 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 5.96
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 328.04518

PK$SPLASH: splash10-001i-0290000000-6b13a900b58d785558c5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  153.06476 37.0 193
  154.08018 18.0 94
  155.04922 22.0 114
  155.08189 22.0 114
  164.04512 26.0 135
  180.03763 51.0 265
  181.06848 39.0 203
  182.0638 26.0 135
  194.04156 21.0 109
  208.05772 37.0 193
  208.42062 27.0 140
  209.07695 27.0 140
  211.12111 26.0 135
  212.07002 18.0 94
  224.0397 28.0 146
  224.05092 31.0 161
  226.02621 25.0 130
  237.03372 59.0 307
  237.05405 63.0 328
  237.06566 22.0 114
  238.06274 20.0 104
  253.05067 44.0 229
  256.05972 26.0 135
  266.04105 23.0 120
  266.05118 43.0 224
  267.04944 23.0 120
  267.05984 30.0 156
  281.03104 19.0 99
  281.04742 46.0 239
  282.04971 192.0 999
  284.05545 88.0 458
  284.07108 26.0 135
  285.05551 17.0 88
  285.06866 29.0 151
  310.0239 28.0 146
  310.03632 38.0 198
  311.03241 29.0 151
//