ACCESSION: MSBNK-RIKEN-PR311034
RECORD_TITLE: Azelaic acid; 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-2

CH$NAME: Azelaic acid
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C₉H₁₆O₄
CH$EXACT_MASS: 188.223
CH$SMILES: O=C(O)CCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
CH$LINK: INCHIKEY BDJRBEYXGGNYIS-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 4.78
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 189.1131

PK$SPLASH: splash10-00di-3900000000-2b4ae3fb9b9162b1e1f2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.02086 25.0 13
  55.05536 95.0 48
  67.05358 21.0 11
  67.05866 25.0 13
  69.06911 20.0 10
  79.05033 16.0 8
  79.05587 51.0 26
  81.06998 23.0 12
  83.05148 24.0 12
  83.08179 61.0 31
  83.08897 157.0 80
  83.09627 18.0 9
  84.08887 20.0 10
  85.06646 38.0 19
  93.06419 38.0 19
  93.07217 55.0 28
  93.28076 16.0 8
  97.09145 18.0 9
  97.10339 603.0 308
  97.78894 21.0 11
  98.10452 70.0 36
  103.05256 22.0 11
  105.0648 17.0 9
  107.07742 16.0 8
  107.08597 155.0 79
  107.09283 46.0 23
  109.09858 16.0 8
  125.0779 36.0 18
  125.09818 809.0 413
  126.09601 34.0 17
  126.10445 22.0 11
  135.08095 89.0 45
  136.08455 20.0 10
  143.10901 16.0 8
  144.11501 21.0 11
  149.93207 18.0 9
  153.09225 129.0 66
  155.08801 19.0 10
  163.07036 16.0 8
  171.07396 20.0 10
  171.10213 1957.0 999
  172.10471 193.0 99
  173.10321 46.0 23
  173.11417 17.0 9
  174.09271 17.0 9
  174.33047 17.0 9
//