MassBank Record: MSBNK-RIKEN-PR300485
ACCESSION: MSBNK-RIKEN-PR300485
RECORD_TITLE: Hyoscyamine; 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$NAME: Hyoscyamine
CH$COMPOUND_CLASS: Tropane alkaloids
CH$FORMULA: C17H23NO3
CH$EXACT_MASS: 289.375
CH$SMILES: CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)C1=CC=CC=C1
CH$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/t13-,14+,15?,16-/m1/s1
CH$LINK: INCHIKEY
RKUNBYITZUJHSG-VFSICIBPSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.589617
AC$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-b608d17e4e4038ab4d44
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
55.05467 11.0 11
57.06139 10.0 10
57.2037 5.0 5
58.68901 6.0 6
60.53918 7.0 7
61.61459 6.0 6
65.03448 11.0 11
65.03905 13.0 13
65.44691 6.0 6
65.60169 6.0 6
67.05508 252.0 252
67.40929 7.0 7
68.05174 47.0 47
68.05713 39.0 39
68.35892 6.0 6
69.05047 8.0 8
69.07121 18.0 18
70.06538 47.0 47
77.03892 329.0 329
78.04117 13.0 13
78.04627 8.0 8
78.0521 7.0 7
79.05366 31.0 31
79.0584 12.0 12
79.41112 8.0 8
80.03871 7.0 7
80.0417 12.0 12
80.05137 8.0 8
80.85025 6.0 6
81.05235 10.0 10
81.0735 6.0 6
82.06333 65.0 65
82.06772 23.0 23
83.06628 20.0 20
83.07352 20.0 20
83.08217 7.0 7
83.56645 6.0 6
86.06078 7.0 7
90.04655 6.0 6
91.02795 7.0 7
91.05527 820.0 819
91.08056 8.0 8
92.05566 59.0 59
92.0636 9.0 9
92.0759 8.0 8
92.91277 8.0 8
93.05448 8.0 8
93.07109 1000.0 999
93.35468 6.0 6
93.41354 6.0 6
94.06416 61.0 61
94.07295 68.0 68
94.07838 17.0 17
94.1566 7.0 7
95.06886 32.0 32
95.07593 56.0 56
95.08812 66.0 66
96.08019 75.0 75
96.08545 50.0 50
97.08375 5.0 5
97.08914 15.0 15
97.53984 6.0 6
98.09719 69.0 69
101.03756 8.0 8
102.05119 14.0 14
103.00056 10.0 10
103.04172 21.0 21
103.05504 697.0 696
104.05538 64.0 64
104.06075 21.0 21
104.17867 5.0 5
105.06815 6.0 6
107.07375 20.0 20
107.08524 10.0 10
108.07587 17.0 17
108.0812 60.0 60
108.23383 5.0 5
109.08555 30.0 30
109.09184 20.0 20
110.08082 15.0 15
110.0937 7.0 7
118.06567 7.0 7
120.09278 5.0 5
120.35069 7.0 7
121.06466 103.0 103
122.09889 34.0 34
122.10786 8.0 8
123.09917 8.0 8
123.59757 6.0 6
124.09176 8.0 8
124.11256 393.0 393
124.63545 5.0 5
125.11679 12.0 12
128.66298 9.0 9
129.06955 9.0 9
129.18112 5.0 5
140.10509 30.0 30
141.1151 6.0 6
142.12032 203.0 203
142.13129 32.0 32
143.1292 15.0 15
144.11101 5.0 5
144.1227 10.0 10
146.84818 10.0 10
157.94597 9.0 9
212.90251 5.0 5
247.00887 8.0 8
250.93037 8.0 8
290.17365 136.0 136
290.19046 16.0 16
//