ACCESSION: MSBNK-RIKEN-PR301762
RECORD_TITLE: Homatropine; 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$NAME: Homatropine
CH$COMPOUND_CLASS: Tropane alkaloids
CH$FORMULA: C₁₆H₂₁NO₃
CH$EXACT_MASS: 275.348
CH$SMILES: CN1C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
CH$LINK: INCHIKEY ZTVIKZXZYLEVOL-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 3.1538
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 276.15942

PK$SPLASH: splash10-0006-9300000000-424912a69405ad1e56a0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.01852 28.0 28
  55.05181 20.0 20
  57.05944 33.0 33
  57.51091 18.0 18
  58.06278 41.0 41
  65.0407 22.0 22
  67.05387 206.0 206
  67.96693 18.0 18
  68.04166 25.0 25
  68.05128 59.0 59
  70.06925 93.0 93
  77.03339 92.0 92
  77.03933 514.0 513
  77.07037 18.0 18
  78.04457 52.0 52
  79.05525 282.0 282
  82.06755 51.0 51
  83.0713 27.0 27
  91.04212 21.0 21
  91.05464 790.0 789
  91.16138 18.0 18
  92.05722 29.0 29
  92.83443 29.0 29
  93.06257 61.0 61
  93.071 593.0 592
  93.0804 56.0 56
  94.06884 30.0 30
  95.07059 18.0 18
  95.08114 56.0 56
  95.08556 190.0 190
  96.07952 75.0 75
  96.08769 23.0 23
  98.08672 46.0 46
  98.09756 335.0 335
  98.5059 21.0 21
  105.06892 23.0 23
  107.04002 26.0 26
  107.05198 18.0 18
  108.07694 20.0 20
  108.08779 63.0 63
  111.08861 27.0 27
  124.09791 25.0 25
  124.1132 213.0 213
  125.10556 19.0 19
  125.11758 21.0 21
  142.10455 28.0 28
  142.1236 1000.0 999
  143.10994 43.0 43
  143.12218 41.0 41
  143.13005 32.0 32
  166.08847 32.0 32
//