ACCESSION: MSBNK-RIKEN-PR300873
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$SPLASH: splash10-0006-9400000000-1505f37afd1cef432640
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  55.05314 19.0 19
  56.0441 20.0 20
  65.04194 27.0 27
  67.0478 24.0 24
  67.05501 238.0 238
  68.0513 93.0 93
  68.06145 9.0 9
  69.66985 7.0 7
  70.05891 11.0 11
  70.06528 72.0 72
  70.07178 16.0 16
  77.02802 26.0 26
  77.03988 602.0 601
  77.1081 9.0 9
  78.03671 9.0 9
  78.0437 30.0 30
  79.05544 44.0 44
  79.06171 13.0 13
  81.05745 35.0 35
  81.06789 11.0 11
  81.57494 8.0 8
  82.0534 8.0 8
  82.06455 180.0 180
  82.4427 7.0 7
  83.0682 36.0 36
  83.07365 52.0 52
  84.04076 7.0 7
  84.34175 11.0 11
  86.88749 7.0 7
  91.04069 11.0 11
  91.05598 826.0 825
  91.87422 9.0 9
  91.92617 8.0 8
  92.05721 81.0 81
  92.67032 7.0 7
  93.05275 7.0 7
  93.07149 1000.0 999
  94.05224 9.0 9
  94.06255 26.0 26
  94.06985 73.0 73
  94.0778 15.0 15
  94.22695 8.0 8
  95.06699 8.0 8
  95.0742 65.0 65
  95.08499 126.0 126
  96.08023 123.0 123
  96.18203 8.0 8
  97.08267 7.0 7
  98.09063 17.0 17
  98.09832 109.0 109
  98.10528 22.0 22
  103.03111 8.0 8
  103.05525 740.0 739
  104.05703 85.0 85
  105.05899 13.0 13
  105.07525 24.0 24
  107.04872 11.0 11
  107.05332 12.0 12
  108.08109 86.0 86
  109.08739 46.0 46
  112.05883 10.0 10
  112.49075 7.0 7
  121.05743 15.0 15
  121.06422 49.0 49
  121.48956 8.0 8
  122.06734 8.0 8
  122.09723 26.0 26
  122.26964 7.0 7
  123.10593 9.0 9
  124.02427 8.0 8
  124.11269 427.0 427
  124.12972 7.0 7
  124.43565 8.0 8
  125.11491 16.0 16
  125.12443 24.0 24
  125.69223 12.0 12
  137.51703 10.0 10
  140.08604 8.0 8
  140.09998 17.0 17
  140.10916 11.0 11
  141.06497 12.0 12
  141.11101 13.0 13
  142.08989 8.0 8
  142.10513 8.0 8
  142.11998 107.0 107
  142.12943 52.0 52
  143.11977 30.0 30
//