ACCESSION: MSBNK-RIKEN-PR300560
RECORD_TITLE: Trachelanthine; 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$NAME: Trachelanthine
CH$COMPOUND_CLASS: Pyrrolizidines
CH$FORMULA: C₁₅H₂₇NO₅
CH$EXACT_MASS: 301.383
CH$SMILES: CC(C)[C@@](O)(C(C)O)C(=O)OC[C@H]1CCN2(=O)CCC[C@@H]12
CH$IUPAC: InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1
CH$LINK: INCHIKEY DLNWZIVYKQXLTN-CGYUPCHJSA-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 3.107783
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 302.1961994

PK$SPLASH: splash10-001l-5900000000-4fb14610e3ffd9055906
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  53.23555 7.0 7
  55.04086 14.0 14
  55.05902 5.0 5
  56.22465 7.0 7
  68.05115 23.0 23
  69.05851 16.0 16
  70.02435 6.0 6
  70.06574 46.0 46
  70.32777 5.0 5
  73.06803 6.0 6
  80.05153 24.0 24
  81.07027 13.0 13
  82.05557 6.0 6
  82.06693 170.0 170
  82.61729 8.0 8
  83.05543 5.0 5
  83.05975 9.0 9
  83.07354 1000.0 999
  84.06393 11.0 11
  84.08101 460.0 460
  85.08086 14.0 14
  85.08498 38.0 38
  85.09315 6.0 6
  85.26699 5.0 5
  86.07113 8.0 8
  87.07888 8.0 8
  87.84081 7.0 7
  93.06939 9.0 9
  94.06869 44.0 44
  94.77502 6.0 6
  95.08528 7.0 7
  96.08086 133.0 133
  97.07713 5.0 5
  97.08883 109.0 109
  98.0611 7.0 7
  98.09055 10.0 10
  99.06923 8.0 8
  100.07777 5.0 5
  101.17744 8.0 8
  103.05384 7.0 7
  107.07184 6.0 6
  107.08961 6.0 6
  108.0778 7.0 7
  108.09076 19.0 19
  109.07076 6.0 6
  109.08585 12.0 12
  110.07883 10.0 10
  110.09701 527.0 526
  111.09834 26.0 26
  111.10478 28.0 28
  111.15098 5.0 5
  112.07238 11.0 11
  113.07595 8.0 8
  113.0853 70.0 70
  113.12401 7.0 7
  114.09391 5.0 5
  115.58565 6.0 6
  119.07409 5.0 5
  120.08284 30.0 30
  122.07358 7.0 7
  122.09731 228.0 228
  123.10178 43.0 43
  124.1122 549.0 548
  125.10467 6.0 6
  125.11532 53.0 53
  126.67325 5.0 5
  138.0965 11.0 11
  140.06425 9.0 9
  140.07358 5.0 5
  140.08855 15.0 15
  140.10762 622.0 621
  140.85695 7.0 7
  141.11409 458.0 458
  142.11273 11.0 11
  142.12106 28.0 28
  142.12849 12.0 12
  143.7303 6.0 6
  148.34122 7.0 7
  158.07602 6.0 6
  158.11841 671.0 670
  159.1201 82.0 82
  160.12521 8.0 8
  178.9881 7.0 7
  186.11385 5.0 5
  278.30112 5.0 5
  302.1922 31.0 31
  302.20233 46.0 46
//