ACCESSION: MSBNK-RIKEN-PR310426
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: Annotation level-1

CH$NAME: 4-Aminoantipyrin
CH$COMPOUND_CLASS: Others
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 2.76
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 204.11314

PK$SPLASH: splash10-0udi-2790000000-1b883a048b67defe2f21
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  56.0472 43.0 9
  56.05316 109.0 23
  59.06171 21.0 4
  77.04212 21.0 4
  83.06045 318.0 68
  84.06784 32.0 7
  85.03109 43.0 9
  85.07784 313.0 66
  94.05814 62.0 13
  94.06646 510.0 108
  103.05553 19.0 4
  104.04541 96.0 20
  104.05483 20.0 4
  106.06436 20.0 4
  111.05502 137.0 29
  111.0642 51.0 11
  114.72256 19.0 4
  118.06172 56.0 12
  119.05824 20.0 4
  120.04276 17.0 4
  120.06966 22.0 5
  122.05319 20.0 4
  128.04294 23.0 5
  128.05246 176.0 37
  129.04778 17.0 4
  130.06166 52.0 11
  130.06778 19.0 4
  132.0497 23.0 5
  132.07971 116.0 25
  133.07582 20.0 4
  136.49525 30.0 6
  140.04741 21.0 4
  144.05115 19.0 4
  144.0726 18.0 4
  145.07661 192.0 41
  146.05542 66.0 14
  146.06482 135.0 29
  146.25038 27.0 6
  147.05928 20.0 4
  151.51178 52.0 11
  155.05894 20.0 4
  157.05411 48.0 10
  158.06161 141.0 30
  158.08354 20.0 4
  159.08699 499.0 106
  159.09589 402.0 85
  160.09047 114.0 24
  161.06134 17.0 4
  169.06581 20.0 4
  169.07597 23.0 5
  169.08466 47.0 10
  170.06987 18.0 4
  171.05283 29.0 6
  173.07202 162.0 34
  174.06709 17.0 4
  175.07336 30.0 6
  177.10294 30.0 6
  177.11751 22.0 5
  187.08202 369.0 78
  187.0909 345.0 73
  188.086 22.0 5
  188.09669 29.0 6
  189.08005 17.0 4
  189.09019 148.0 31
  190.09746 19.0 4
  191.09459 27.0 6
  196.30536 23.0 5
  199.26155 17.0 4
  203.06407 18.0 4
  203.09746 18.0 4
  204.11259 4703.0 999
  204.14972 50.0 11
  204.16269 33.0 7
//