MassBank Record: MSBNK-RIKEN-PR301022
ACCESSION: MSBNK-RIKEN-PR301022
RECORD_TITLE: Laudanosine; 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$NAME: Laudanosine
CH$COMPOUND_CLASS: Benzylisoquinolines
CH$FORMULA: C21H27NO4
CH$EXACT_MASS: 357.45
CH$SMILES: COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1
CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
CH$LINK: INCHIKEY
KGPAYJZAMGEDIQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.2568
AC$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$FOCUSED_ION: PRECURSOR_M/Z 358.2012848
PK$SPLASH: splash10-0a4i-0970000000-2e4c4d3544c53d1bae54
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
105.0752 6.0 6
107.04853 6.0 6
129.06381 5.0 5
135.04965 6.0 6
136.04814 7.0 7
136.0555 12.0 12
139.0701 6.0 6
144.0545 6.0 6
144.06235 9.0 9
145.09013 9.0 9
150.06883 27.0 27
151.07574 435.0 435
152.0706 7.0 7
152.08022 46.0 46
153.08513 6.0 6
158.07323 83.0 83
159.04323 7.0 7
159.05524 7.0 7
159.07571 15.0 15
159.08296 20.0 20
162.08093 6.0 6
162.09312 8.0 8
165.09174 88.0 88
166.09409 7.0 7
172.08995 5.0 5
173.08144 9.0 9
174.05743 16.0 16
174.06792 132.0 132
174.09097 6.0 6
174.10023 6.0 6
175.07089 36.0 36
177.08795 9.0 9
189.05702 5.0 5
189.09146 345.0 345
190.09181 90.0 90
191.09351 79.0 79
192.0909 7.0 7
192.10132 25.0 25
192.11189 7.0 7
203.11005 5.0 5
206.11774 1000.0 999
207.12152 144.0 144
208.12383 21.0 21
265.1218 9.0 9
268.09946 7.0 7
269.11816 9.0 9
281.11511 55.0 55
281.13138 12.0 12
282.12213 11.0 11
283.13986 6.0 6
284.13968 6.0 6
296.12366 10.0 10
296.14127 79.0 79
297.10168 10.0 10
297.11774 13.0 13
297.1463 27.0 27
300.14365 6.0 6
312.1232 13.0 13
312.13428 15.0 15
312.14508 11.0 11
327.16147 22.0 22
328.16385 5.0 5
358.1965 8.0 8
//