MassBank Record: MSBNK-RIKEN-PR310535
ACCESSION: MSBNK-RIKEN-PR310535
RECORD_TITLE: Kainic acid; 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$NAME: Kainic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C10H15NO4
CH$EXACT_MASS: 213.233
CH$SMILES: CC(=C)C1CNC(C1CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)
CH$LINK: INCHIKEY
VLSMHEGGTFMBBZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.44
AC$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$FOCUSED_ION: PRECURSOR_M/Z 214.10738
PK$SPLASH: splash10-03di-1950000000-fc13584601e90aadc3bf
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
55.05603 44.0 3
56.00629 31.0 2
56.09364 19.0 1
57.02767 52.0 3
59.01346 23.0 1
60.0426 35.0 2
63.6271 17.0 1
67.05249 63.0 4
68.05206 24.0 1
68.99301 17.0 1
70.02631 27.0 2
70.03342 20.0 1
70.06107 22.0 1
71.79279 30.0 2
74.02409 543.0 33
77.04165 36.0 2
78.78757 35.0 2
79.05438 177.0 11
80.04476 206.0 13
80.05095 1282.0 78
80.18186 21.0 1
81.05669 119.0 7
81.07201 363.0 22
82.07796 27.0 2
83.04894 17.0 1
84.04468 113.0 7
85.0236 18.0 1
85.06391 90.0 5
88.03988 75.0 5
90.85284 19.0 1
91.05194 45.0 3
93.06168 18.0 1
93.07077 399.0 24
94.06326 66.0 4
94.06801 87.0 5
94.07532 63.0 4
95.08514 846.0 52
95.24817 20.0 1
96.05079 25.0 2
96.08035 30.0 2
96.08704 58.0 4
96.0922 82.0 5
97.06104 24.0 1
97.07372 71.0 4
97.08585 23.0 1
99.06728 28.0 2
99.08078 122.0 7
103.05424 30.0 2
105.06747 81.0 5
105.07465 88.0 5
106.06171 30.0 2
106.06643 38.0 2
107.0644 48.0 3
107.07019 71.0 4
107.07503 48.0 3
107.08732 363.0 22
108.04253 102.0 6
108.04847 32.0 2
108.06501 24.0 1
108.08131 650.0 40
109.06293 83.0 5
109.07034 85.0 5
109.08518 228.0 14
110.09914 122.0 7
111.07436 32.0 2
111.10053 41.0 3
112.03848 241.0 15
113.04532 58.0 4
115.89481 17.0 1
117.05637 17.0 1
117.06969 32.0 2
117.07643 19.0 1
118.07252 24.0 1
119.03218 18.0 1
119.79745 35.0 2
120.03967 17.0 1
120.07939 53.0 3
121.06404 71.0 4
121.07301 21.0 1
121.09099 20.0 1
122.05315 33.0 2
122.06328 48.0 3
122.09676 5908.0 361
123.0619 18.0 1
123.0737 74.0 5
123.0779 204.0 12
123.09994 605.0 37
123.59362 18.0 1
124.07243 17.0 1
124.08307 73.0 4
124.10083 61.0 4
124.11436 177.0 11
124.29605 17.0 1
125.89809 29.0 2
126.03591 21.0 1
126.05058 654.0 40
126.05753 687.0 42
127.05888 54.0 3
127.09927 34.0 2
128.01151 21.0 1
128.04018 25.0 2
130.38939 17.0 1
132.08064 24.0 1
133.06908 44.0 3
134.09198 24.0 1
134.09671 62.0 4
135.07098 19.0 1
135.08272 20.0 1
135.09721 19.0 1
136.07639 22.0 1
137.05211 17.0 1
138.0887 34.0 2
139.07904 44.0 3
140.07736 46.0 3
140.10498 22.0 1
141.08958 49.0 3
145.01445 23.0 1
145.71375 51.0 3
149.06786 30.0 2
150.03735 19.0 1
150.09148 1792.0 109
150.60558 24.0 1
151.07631 30.0 2
151.09323 46.0 3
151.10269 53.0 3
152.10489 44.0 3
152.11243 19.0 1
153.07794 22.0 1
153.52048 21.0 1
153.77078 25.0 2
154.07115 18.0 1
154.08716 1010.0 62
154.3056 19.0 1
155.077 18.0 1
155.09245 58.0 4
156.10011 20.0 1
160.0778 34.0 2
161.06029 73.0 4
166.08238 20.0 1
167.06743 66.0 4
167.13776 45.0 3
168.03722 20.0 1
168.05951 20.0 1
168.07419 88.0 5
168.10262 6831.0 417
168.13303 22.0 1
168.14067 19.0 1
168.28363 20.0 1
168.52751 18.0 1
169.03058 27.0 2
169.06175 21.0 1
169.10384 593.0 36
169.95959 18.0 1
170.10191 33.0 2
172.36369 18.0 1
176.03719 19.0 1
178.06306 21.0 1
178.08839 71.0 4
179.06467 48.0 3
179.07994 20.0 1
186.10207 25.0 2
186.11708 182.0 11
187.11212 30.0 2
196.04732 22.0 1
196.09915 1297.0 79
196.79871 19.0 1
196.97974 37.0 2
197.07204 28.0 2
197.09621 114.0 7
197.10547 56.0 3
197.11461 33.0 2
198.10403 22.0 1
199.5583 45.0 3
206.65921 25.0 2
206.97679 20.0 1
214.06804 124.0 8
214.10794 16354.0 999
214.14961 357.0 22
214.18935 19.0 1
//