ACCESSION: MSBNK-RIKEN-PR301647
RECORD_TITLE: 4-Aminoantipyrin; 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$NAME: 4-Aminoantipyrin
CH$COMPOUND_CLASS: Phenylpyrazoles
CH$FORMULA: C₁₁H₁₃N₃O
CH$EXACT_MASS: 203.245
CH$SMILES: CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-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 2.763233
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 204.1131385

PK$SPLASH: splash10-0udi-3890000000-6828b58fca852b1499a1
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  56.0504 93.0 93
  56.51823 5.0 5
  58.06835 8.0 8
  69.05158 6.0 6
  77.04121 14.0 14
  83.06039 22.0 22
  83.06847 8.0 8
  85.06689 14.0 14
  85.07673 60.0 60
  85.08363 6.0 6
  91.05998 5.0 5
  94.06232 27.0 27
  94.06607 51.0 51
  95.0709 18.0 18
  96.5416 6.0 6
  101.07079 5.0 5
  104.04819 26.0 26
  106.06422 15.0 15
  111.05412 63.0 63
  112.05967 5.0 5
  118.06206 6.0 6
  119.06804 8.0 8
  120.03595 8.0 8
  134.06006 5.0 5
  142.06644 12.0 12
  145.04988 6.0 6
  145.08423 7.0 7
  146.05968 45.0 45
  147.09419 10.0 10
  157.08414 7.0 7
  158.06303 21.0 21
  158.08862 11.0 11
  159.08755 122.0 122
  159.09619 107.0 107
  160.06693 6.0 6
  160.09285 27.0 27
  160.10187 13.0 13
  172.06349 9.0 9
  173.05482 7.0 7
  173.07306 53.0 53
  174.06712 12.0 12
  176.10847 9.0 9
  185.06633 6.0 6
  187.06775 9.0 9
  187.07875 53.0 53
  187.08813 179.0 179
  188.08797 55.0 55
  188.10268 8.0 8
  189.08717 34.0 34
  190.08832 11.0 11
  203.43568 7.0 7
  204.08798 9.0 9
  204.1131 1000.0 999
//