ACCESSION: MSBNK-RIKEN-PR310558
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: Annotation level-1

CH$NAME: Homatropine
CH$COMPOUND_CLASS: 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 3.15
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$SPLASH: splash10-004i-0390000000-a2c3fa0d69ea47c26b24
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  58.39899 20.0 1
  67.05 24.0 1
  67.05492 26.0 1
  67.05886 22.0 1
  70.05801 24.0 1
  70.06298 26.0 1
  77.02209 24.0 1
  77.03396 15.0 0
  77.0398 87.0 2
  79.05457 104.0 3
  79.06429 27.0 1
  81.05843 44.0 1
  82.06105 24.0 1
  82.06773 26.0 1
  83.06599 24.0 1
  83.07213 49.0 1
  83.79721 18.0 0
  89.89761 20.0 1
  91.03819 19.0 1
  91.05257 180.0 5
  91.05858 150.0 4
  92.05486 21.0 1
  92.15845 22.0 1
  93.05186 18.0 0
  93.07005 1959.0 54
  93.61 20.0 1
  93.99845 20.0 1
  94.07121 98.0 3
  94.07672 108.0 3
  95.07453 26.0 1
  95.08653 96.0 3
  96.07568 25.0 1
  96.08098 20.0 1
  96.88673 17.0 0
  97.77707 17.0 0
  98.0871 25.0 1
  98.09872 198.0 5
  107.04633 191.0 5
  107.07504 27.0 1
  107.08923 18.0 0
  107.73878 22.0 1
  111.08185 22.0 1
  118.04195 18.0 0
  122.0938 20.0 1
  123.71232 19.0 1
  124.0813 22.0 1
  124.08815 24.0 1
  124.09553 45.0 1
  124.11187 7371.0 203
  124.5285 17.0 0
  124.53883 20.0 1
  124.6633 19.0 1
  125.10157 17.0 0
  125.11049 321.0 9
  125.11749 359.0 10
  125.71407 20.0 1
  126.12215 40.0 1
  126.14354 19.0 1
  126.78002 25.0 1
  141.52815 18.0 0
  142.10251 56.0 2
  142.12206 4446.0 123
  143.02252 17.0 0
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  143.10188 79.0 2
  143.11967 185.0 5
  143.12733 315.0 9
  143.20622 17.0 0
  143.82925 22.0 1
  144.12265 20.0 1
  154.71014 21.0 1
  160.0695 17.0 0
  164.84549 21.0 1
  165.0575 25.0 1
  165.69429 22.0 1
  166.03708 24.0 1
  168.75577 17.0 0
  194.2883 19.0 1
  198.43199 28.0 1
  201.69467 24.0 1
  230.20494 25.0 1
  270.73929 21.0 1
  275.11627 23.0 1
  275.61188 23.0 1
  276.08087 33.0 1
  276.09869 40.0 1
  276.11581 261.0 7
  276.15942 36190.0 999
  276.20682 1104.0 30
  276.2486 34.0 1
  276.35394 141.0 4
//