ACCESSION: MSBNK-RIKEN-PR301771
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$SPLASH: splash10-006x-4900000000-ce89adc94577ee581522
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.06527 9.0 9
  67.05301 14.0 14
  67.05767 22.0 22
  70.06344 5.0 5
  70.0675 5.0 5
  77.03827 22.0 22
  79.05116 5.0 5
  82.06496 12.0 12
  83.0726 17.0 17
  91.05292 59.0 59
  91.05733 70.0 70
  93.07048 608.0 607
  94.07082 14.0 14
  94.0771 17.0 17
  95.06956 5.0 5
  95.07993 10.0 10
  95.08714 38.0 38
  96.07626 6.0 6
  96.08237 14.0 14
  98.09569 19.0 19
  98.10233 13.0 13
  99.10049 6.0 6
  107.05421 7.0 7
  107.09191 5.0 5
  109.08884 7.0 7
  110.08734 7.0 7
  111.07973 9.0 9
  122.09381 5.0 5
  124.11233 1000.0 999
  125.11528 87.0 87
  125.12181 19.0 19
  126.12186 5.0 5
  142.09724 5.0 5
  142.12277 942.0 941
  143.12576 101.0 101
  276.1561 111.0 111
  276.16898 65.0 65
//