MassBank Record: MSBNK-RIKEN-PR300578
ACCESSION: MSBNK-RIKEN-PR300578
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-5900000000-2b3aab99b28259524e01
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
55.05635 24.0 24
68.05358 11.0 11
69.15356 10.0 10
70.06229 8.0 8
70.06798 11.0 11
71.04743 13.0 13
79.05384 12.0 12
80.05518 5.0 5
81.05327 9.0 9
81.07294 30.0 30
82.05496 11.0 11
82.06537 61.0 61
82.07212 16.0 16
83.07312 1000.0 999
84.07001 12.0 12
84.08069 331.0 331
84.663 6.0 6
85.03104 7.0 7
85.08145 6.0 6
85.08746 20.0 20
93.05891 6.0 6
94.06629 27.0 27
95.07729 14.0 14
95.08858 11.0 11
96.08181 98.0 98
97.0687 13.0 13
97.0882 138.0 138
97.09337 44.0 44
98.06248 7.0 7
107.06718 7.0 7
108.08176 18.0 18
109.0899 28.0 28
110.09715 444.0 444
110.14532 5.0 5
111.0892 9.0 9
111.10125 61.0 61
112.07904 21.0 21
113.08258 25.0 25
114.08646 11.0 11
120.07983 10.0 10
120.08844 19.0 19
122.07538 7.0 7
122.09527 176.0 176
123.09585 6.0 6
123.10478 16.0 16
124.08696 6.0 6
124.1122 476.0 476
125.11495 57.0 57
140.10727 605.0 604
140.6308 5.0 5
141.11348 409.0 409
142.10431 6.0 6
142.12022 44.0 44
158.10333 31.0 31
158.1178 631.0 630
159.11398 35.0 35
159.1218 67.0 67
160.11826 10.0 10
188.9234 7.0 7
201.10223 5.0 5
302.20227 54.0 54
//