ACCESSION: MSBNK-RIKEN-PR301774
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$SPLASH: splash10-0006-9400000000-37f753544f55b0efde01
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.05067 18.0 18
  58.18146 17.0 17
  65.04006 20.0 20
  67.05663 156.0 156
  68.03426 18.0 18
  68.0497 27.0 27
  70.06413 51.0 51
  77.03883 424.0 424
  78.04651 30.0 30
  78.05226 21.0 21
  79.04241 15.0 15
  79.0537 168.0 168
  79.06041 41.0 41
  80.06132 16.0 16
  81.05082 28.0 28
  82.06723 93.0 93
  83.05326 18.0 18
  83.07517 38.0 38
  83.08932 21.0 21
  91.05628 823.0 822
  91.99466 16.0 16
  92.06036 36.0 36
  92.06596 20.0 20
  93.06912 510.0 509
  93.079 85.0 85
  94.06374 46.0 46
  94.06901 23.0 23
  95.05641 22.0 22
  95.06694 16.0 16
  95.07559 74.0 74
  95.09084 103.0 103
  96.07338 57.0 57
  96.08152 133.0 133
  96.09068 21.0 21
  98.08453 16.0 16
  98.09663 246.0 246
  99.1051 19.0 19
  107.04145 16.0 16
  107.05418 49.0 49
  108.07737 23.0 23
  109.08515 18.0 18
  109.09286 26.0 26
  110.1049 15.0 15
  111.07817 18.0 18
  122.09374 26.0 26
  124.10699 74.0 74
  124.11448 403.0 403
  125.11693 64.0 64
  142.08035 24.0 24
  142.12294 1000.0 999
  143.01778 15.0 15
  143.12064 15.0 15
  143.1274 41.0 41
//