ACCESSION: MSBNK-RIKEN-PR300842
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$SPLASH: splash10-0006-9300000000-d1e0ceb42a7d3f73ed40
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  65.04131 15.0 15
  65.45905 13.0 13
  67.04938 24.0 24
  67.05592 211.0 211
  67.06318 16.0 16
  67.43958 8.0 8
  68.04386 6.0 6
  68.04996 80.0 80
  68.0573 15.0 15
  69.06628 7.0 7
  69.07412 20.0 20
  70.06766 17.0 17
  71.38361 9.0 9
  76.96561 6.0 6
  77.01038 6.0 6
  77.02102 9.0 9
  77.02872 13.0 13
  77.04021 535.0 534
  77.08765 7.0 7
  77.16853 6.0 6
  77.83497 7.0 7
  78.04275 12.0 12
  78.04687 15.0 15
  78.59865 6.0 6
  79.05227 100.0 100
  80.21609 6.0 6
  81.05614 7.0 7
  81.06499 10.0 10
  82.06635 68.0 68
  83.04829 9.0 9
  83.05762 7.0 7
  83.07375 54.0 54
  83.08184 11.0 11
  84.07988 9.0 9
  86.0548 6.0 6
  86.06245 28.0 28
  91.03647 9.0 9
  91.05525 763.0 762
  92.04222 7.0 7
  92.06033 70.0 70
  93.07095 1000.0 999
  94.0496 7.0 7
  94.06062 29.0 29
  94.07265 149.0 149
  94.08183 23.0 23
  95.04286 7.0 7
  95.07227 72.0 72
  95.08086 29.0 29
  95.08629 45.0 45
  96.08035 113.0 113
  96.0901 7.0 7
  97.08755 9.0 9
  98.08374 10.0 10
  98.09759 73.0 73
  100.07732 9.0 9
  102.42728 12.0 12
  103.04116 19.0 19
  103.05519 640.0 639
  104.0578 64.0 64
  105.06367 8.0 8
  107.0761 10.0 10
  108.07527 7.0 7
  108.08328 33.0 33
  108.13755 7.0 7
  109.09138 47.0 47
  110.0976 7.0 7
  115.05601 7.0 7
  121.06399 61.0 61
  122.09254 9.0 9
  122.10196 16.0 16
  124.0951 19.0 19
  124.1129 319.0 319
  124.12738 11.0 11
  125.11961 28.0 28
  127.98635 7.0 7
  128.9155 14.0 14
  140.09523 22.0 22
  140.11018 49.0 49
  142.10513 15.0 15
  142.12221 213.0 213
  143.12259 10.0 10
  143.12874 8.0 8
  160.44943 8.0 8
  197.92374 6.0 6
  216.07188 7.0 7
  277.32706 7.0 7
  290.1705 76.0 76
  290.19821 9.0 9
//