ACCESSION: MSBNK-RIKEN-PR300857
RECORD_TITLE: Atropine; 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$NAME: Atropine
CH$COMPOUND_CLASS: Tropane alkaloids
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.375
CH$SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
CH$LINK: INCHIKEY RKUNBYITZUJHSG-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 3.597383
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 290.1750701

PK$SPLASH: splash10-0006-9400000000-ba725c5e066c070ed11c
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  51.01939 10.0 10
  51.56169 7.0 7
  56.04734 7.0 7
  65.04032 31.0 31
  66.5079 8.0 8
  67.03981 14.0 14
  67.04829 29.0 29
  67.05627 177.0 177
  68.04946 121.0 121
  68.05495 14.0 14
  68.06048 7.0 7
  69.05317 17.0 17
  69.4726 7.0 7
  69.87933 9.0 9
  70.06476 69.0 69
  70.06841 31.0 31
  77.02811 9.0 9
  77.03925 547.0 546
  78.04057 16.0 16
  78.04628 37.0 37
  79.0524 30.0 30
  79.05692 69.0 69
  80.0431 9.0 9
  80.05063 18.0 18
  81.0553 12.0 12
  81.06181 8.0 8
  82.06573 167.0 167
  83.06085 8.0 8
  83.07143 58.0 58
  84.07845 8.0 8
  85.73327 10.0 10
  86.05301 7.0 7
  91.05548 973.0 972
  91.16434 11.0 11
  92.0585 67.0 67
  93.05702 8.0 8
  93.07111 1000.0 999
  93.92314 7.0 7
  94.06561 28.0 28
  94.075 92.0 92
  94.92964 10.0 10
  95.07304 55.0 55
  95.08376 37.0 37
  95.09044 40.0 40
  95.65067 7.0 7
  95.94575 7.0 7
  96.08105 140.0 140
  97.09168 11.0 11
  98.08341 7.0 7
  98.09 12.0 12
  98.0983 88.0 88
  99.46694 13.0 13
  103.05498 787.0 786
  103.3214 8.0 8
  103.37111 8.0 8
  104.05659 41.0 41
  104.06372 54.0 54
  107.07358 9.0 9
  107.09039 8.0 8
  108.03275 8.0 8
  108.07764 61.0 61
  108.08391 36.0 36
  109.02116 14.0 14
  109.08823 8.0 8
  118.04218 8.0 8
  121.06319 41.0 41
  121.07201 7.0 7
  122.09225 12.0 12
  124.08384 7.0 7
  124.11399 481.0 481
  125.11552 35.0 35
  125.77684 8.0 8
  140.10692 17.0 17
  140.11382 29.0 29
  142.09454 7.0 7
  142.10988 8.0 8
  142.12303 295.0 295
  142.13892 8.0 8
  143.12357 10.0 10
  143.13126 7.0 7
  167.39838 12.0 12
  201.8806 29.0 29
  280.20987 9.0 9
//