MassBank Record: MSBNK-RIKEN-PR310513
ACCESSION: MSBNK-RIKEN-PR310513
RECORD_TITLE: Evodiamine; 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: Annotation level-1
CH$NAME: Evodiamine
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C19H17N3O
CH$EXACT_MASS: 303.365
CH$SMILES: CN1C2N(CCC3=C2NC2=C3C=CC=C2)C(=O)C2=C1C=CC=C2
CH$IUPAC: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
CH$LINK: INCHIKEY
TXDUTHBFYKGSAH-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.77
AC$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$FOCUSED_ION: PRECURSOR_M/Z 304.14444
PK$SPLASH: splash10-0f89-0903000000-47dcbb8aadc054afdcd7
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
61.08914 18.0 1
63.61132 29.0 2
65.03896 30.0 2
77.03997 211.0 14
78.05046 32.0 2
79.04526 30.0 2
79.05209 70.0 5
79.05643 65.0 4
79.27449 25.0 2
80.05666 27.0 2
82.53544 33.0 2
88.5792 42.0 3
89.04054 24.0 2
91.05388 370.0 24
92.05735 81.0 5
105.03085 110.0 7
106.03727 23.0 2
106.06602 959.0 63
106.32267 31.0 2
107.05367 24.0 2
107.06455 31.0 2
107.07539 18.0 1
115.06123 21.0 1
115.6018 22.0 1
116.0425 161.0 11
116.05054 1050.0 69
116.42823 17.0 1
116.66691 20.0 1
117.04959 48.0 3
117.05475 55.0 4
117.08067 24.0 2
118.06407 408.0 27
118.0703 185.0 12
118.08123 17.0 1
120.04735 129.0 8
120.08083 174.0 11
121.07955 20.0 1
127.0424 34.0 2
127.05307 33.0 2
129.05591 20.0 1
129.06557 23.0 2
129.07227 17.0 1
129.22832 22.0 1
130.06236 84.0 6
130.75374 20.0 1
131.06454 18.0 1
131.07219 20.0 1
131.51601 18.0 1
132.0444 49.0 3
132.05075 66.0 4
132.06827 29.0 2
132.08066 34.0 2
132.48846 19.0 1
133.05446 47.0 3
133.29044 20.0 1
134.02451 109.0 7
134.0372 163.0 11
134.06056 15214.0 999
134.09492 53.0 3
134.23711 21.0 1
135.06317 1450.0 95
135.64456 17.0 1
135.77672 20.0 1
135.86615 30.0 2
136.06273 96.0 6
136.08867 18.0 1
137.42256 18.0 1
140.39436 17.0 1
140.94429 24.0 2
142.06992 17.0 1
142.85017 24.0 2
143.04765 22.0 1
143.07561 213.0 14
143.44531 24.0 2
143.4668 18.0 1
144.06488 39.0 3
144.08119 3205.0 210
144.34975 21.0 1
145.03571 21.0 1
145.06104 21.0 1
145.07463 32.0 2
145.08423 320.0 21
145.19189 21.0 1
145.40364 20.0 1
145.66803 30.0 2
146.04114 17.0 1
146.05122 30.0 2
146.06606 20.0 1
146.1077 25.0 2
147.06586 25.0 2
147.69261 29.0 2
150.50101 26.0 2
150.99365 17.0 1
151.08705 41.0 3
152.37187 25.0 2
153.46272 19.0 1
154.06065 102.0 7
154.06924 196.0 13
155.06766 20.0 1
156.06723 117.0 8
156.08008 48.0 3
157.07327 20.0 1
161.05003 25.0 2
161.07072 2174.0 143
161.49921 19.0 1
162.07404 276.0 18
163.07564 62.0 4
165.18942 26.0 2
167.06468 29.0 2
169.07692 56.0 4
169.08614 17.0 1
170.08006 71.0 5
170.12741 27.0 2
171.05869 22.0 1
171.06924 32.0 2
171.09181 6793.0 446
171.27748 17.0 1
172.09477 914.0 60
172.63834 20.0 1
173.09009 22.0 1
175.47266 17.0 1
181.53609 22.0 1
184.09151 33.0 2
188.10095 17.0 1
195.11111 19.0 1
195.41153 19.0 1
197.07384 17.0 1
199.08698 17.0 1
204.08098 17.0 1
206.08549 21.0 1
216.89235 32.0 2
217.08884 78.0 5
218.08385 23.0 2
218.09285 18.0 1
218.97379 19.0 1
227.31535 20.0 1
233.10655 97.0 6
234.11864 25.0 2
241.07329 19.0 1
243.08459 18.0 1
246.12579 42.0 3
247.12331 40.0 3
248.14183 21.0 1
256.6344 27.0 2
259.09372 18.0 1
259.12097 17.0 1
260.11343 36.0 2
261.09439 29.0 2
261.13907 24.0 2
261.15094 32.0 2
262.10397 62.0 4
270.10495 33.0 2
270.11807 20.0 1
270.15778 18.0 1
272.09085 41.0 3
272.11313 31.0 2
273.10614 48.0 3
274.09668 42.0 3
275.12204 22.0 1
276.12112 46.0 3
277.14426 18.0 1
278.13031 61.0 4
285.99982 35.0 2
286.09927 262.0 17
286.12811 22.0 1
286.13773 21.0 1
287.07623 34.0 2
287.10251 160.0 11
287.12469 80.0 5
288.09998 37.0 2
288.11581 21.0 1
288.86261 20.0 1
289.10934 37.0 2
289.12323 59.0 4
294.77005 29.0 2
301.75156 18.0 1
302.08704 31.0 2
302.13074 474.0 31
302.89111 20.0 1
302.94495 41.0 3
303.10165 75.0 5
303.13373 568.0 37
303.14655 192.0 13
303.25452 17.0 1
303.40033 24.0 2
303.61758 19.0 1
303.9744 21.0 1
304.06107 18.0 1
304.07523 103.0 7
304.10245 66.0 4
304.14554 12047.0 791
304.19394 209.0 14
304.20831 31.0 2
//