ACCESSION: MSBNK-RIKEN-PR301750
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$SPLASH: splash10-0006-9300000000-7672e1238ebf028ebd2f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  57.06045 24.0 24
  58.06114 21.0 21
  58.06473 30.0 30
  59.26192 25.0 25
  65.03695 18.0 18
  67.0564 161.0 161
  67.94316 16.0 16
  68.04655 25.0 25
  68.05285 22.0 22
  69.05618 28.0 28
  70.06107 17.0 17
  70.06697 18.0 18
  77.03086 30.0 30
  77.04103 526.0 525
  78.04036 35.0 35
  78.55633 17.0 17
  79.04816 26.0 26
  79.05601 125.0 125
  80.06474 19.0 19
  81.06213 46.0 46
  81.06934 16.0 16
  82.06219 94.0 94
  82.06983 102.0 102
  82.88675 16.0 16
  83.06007 21.0 21
  83.06326 53.0 53
  83.0704 39.0 39
  90.89566 19.0 19
  91.03432 66.0 66
  91.05446 634.0 633
  91.21211 17.0 17
  92.05528 37.0 37
  92.07114 23.0 23
  93.06006 34.0 34
  93.07074 839.0 838
  93.22409 17.0 17
  94.06298 100.0 100
  94.06933 107.0 107
  94.07967 17.0 17
  95.06765 41.0 41
  95.07971 22.0 22
  95.08505 45.0 45
  96.07658 35.0 35
  97.99274 18.0 18
  98.09804 373.0 373
  98.26321 16.0 16
  107.04756 31.0 31
  108.08017 127.0 127
  108.0886 22.0 22
  109.08935 28.0 28
  124.08216 19.0 19
  124.10588 131.0 131
  124.1141 152.0 152
  125.10017 20.0 20
  142.08473 32.0 32
  142.12286 1000.0 999
  143.1236 107.0 107
  276.14975 34.0 34
  276.15948 95.0 95
//