MassBank Record: MSBNK-RIKEN-PR310549
ACCESSION: MSBNK-RIKEN-PR310549
RECORD_TITLE: Ethylbeta-carboline; 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$NAME: Ethylbeta-carboline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C13H12N2
CH$EXACT_MASS: 196.253
CH$SMILES: CCC1=NC=CC2=C1NC1=CC=CC=C21
CH$IUPAC: InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3
CH$LINK: INCHIKEY
YTQRHYCHEIXUIU-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.01
AC$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$FOCUSED_ION: PRECURSOR_M/Z 197.10732
PK$SPLASH: splash10-0002-0900000000-e47b72199978007b7e73
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
110.77451 17.0 0
111.8712 25.0 1
115.04723 91.0 3
115.05448 257.0 7
115.06221 81.0 2
116.05102 24.0 1
116.06089 18.0 0
127.05061 47.0 1
128.0455 73.0 2
128.05722 57.0 2
128.83388 17.0 0
129.05467 52.0 1
129.07288 23.0 1
130.06311 25.0 1
131.07088 24.0 1
133.38121 26.0 1
134.446 29.0 1
137.85901 43.0 1
138.424 28.0 1
138.65022 25.0 1
140.05151 54.0 1
140.05667 22.0 1
140.48759 36.0 1
141.06067 20.0 1
141.95023 20.0 1
142.0591 70.0 2
142.06702 82.0 2
147.64896 17.0 0
153.03539 21.0 1
154.06714 983.0 27
154.86688 21.0 1
155.05202 23.0 1
155.07033 604.0 17
156.0766 87.0 2
156.08839 20.0 1
157.05354 32.0 1
157.07082 18.0 0
159.16855 18.0 0
161.9258 24.0 1
164.01424 22.0 1
167.0619 132.0 4
168.04832 22.0 1
168.06401 19.0 1
169.0761 527.0 15
172.01866 19.0 1
173.45465 17.0 0
178.55606 27.0 1
179.06091 18.0 0
180.06039 18.0 0
181.01352 20.0 1
181.03619 22.0 1
181.05489 17.0 0
181.06258 51.0 1
181.07845 1416.0 39
181.57065 31.0 1
181.74823 20.0 1
182.01601 29.0 1
182.03423 22.0 1
182.05148 59.0 2
182.08466 10232.0 284
182.12016 18.0 0
183.03743 17.0 0
183.08934 1667.0 46
184.08955 119.0 3
185.09448 17.0 0
189.11667 25.0 1
190.90091 42.0 1
195.02946 25.0 1
195.1738 33.0 1
195.7314 20.0 1
196.0963 17.0 0
196.10513 19.0 1
196.127 37.0 1
196.58464 18.0 0
196.90968 20.0 1
197.04813 18.0 0
197.06064 19.0 1
197.07646 40.0 1
197.10838 36039.0 999
197.14812 1269.0 35
197.27596 34.0 1
//