ACCESSION: MSBNK-RIKEN-PR301635
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$SPLASH: splash10-0udi-2690000000-66ada9b30d4c0a432ed1
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.0472 9.0 9
  56.05316 23.0 23
  83.06045 68.0 68
  84.06784 7.0 7
  85.03109 9.0 9
  85.07784 67.0 67
  94.05814 13.0 13
  94.06646 108.0 108
  104.04541 20.0 20
  111.05502 29.0 29
  111.0642 11.0 11
  118.06172 12.0 12
  128.05246 37.0 37
  130.06166 11.0 11
  132.07971 25.0 25
  136.49525 6.0 6
  145.07661 41.0 41
  146.05542 14.0 14
  146.06482 29.0 29
  146.25038 6.0 6
  151.51178 11.0 11
  157.05411 10.0 10
  158.06161 30.0 30
  159.08699 106.0 106
  159.09589 85.0 85
  160.09047 24.0 24
  169.08466 10.0 10
  171.05283 6.0 6
  173.07202 34.0 34
  175.07336 6.0 6
  177.10294 6.0 6
  187.08202 78.0 78
  187.0909 73.0 73
  188.09669 6.0 6
  189.09019 31.0 31
  191.09459 6.0 6
  204.11259 1000.0 999
  204.14972 11.0 11
  204.16269 7.0 7
//