MassBank Record: MSBNK-RIKEN-PR300704
ACCESSION: MSBNK-RIKEN-PR300704
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: registered in RIKEN PlaSMA
CH$NAME: Kainic acid
CH$COMPOUND_CLASS: Kainoids
CH$FORMULA: C10H15NO4
CH$EXACT_MASS: 213.233
CH$SMILES: CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
CH$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)/t6-,7+,9-/m0/s1
CH$LINK: INCHIKEY
VLSMHEGGTFMBBZ-OOZYFLPDSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.435367
AC$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$FOCUSED_ION: PRECURSOR_M/Z 214.1073844
PK$SPLASH: splash10-00di-5900000000-28240296378f113ad2a1
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
53.03885 8.0 8
55.05753 8.0 8
67.05396 46.0 46
67.05978 28.0 28
68.04972 35.0 35
68.06084 6.0 6
69.03594 7.0 7
70.02779 12.0 12
71.44471 7.0 7
74.02459 59.0 59
77.03981 27.0 27
78.03207 7.0 7
78.03535 11.0 11
79.0552 78.0 78
80.03828 14.0 14
80.05025 428.0 428
80.06291 13.0 13
81.03764 6.0 6
81.04874 10.0 10
81.05811 25.0 25
81.07123 99.0 99
81.07676 22.0 22
82.03217 17.0 17
83.05212 7.0 7
84.03791 9.0 9
84.04768 7.0 7
84.05517 6.0 6
85.02743 8.0 8
85.03232 10.0 10
85.06324 14.0 14
88.03595 12.0 12
91.05524 66.0 66
92.04794 6.0 6
92.05928 12.0 12
93.04196 11.0 11
93.05946 39.0 39
93.07137 126.0 126
94.02823 14.0 14
94.06431 89.0 89
94.06921 20.0 20
95.05177 9.0 9
95.08461 292.0 292
96.0406 6.0 6
96.06166 10.0 10
96.08469 5.0 5
96.09034 12.0 12
97.05877 14.0 14
97.06751 23.0 23
99.07561 15.0 15
99.08355 30.0 30
100.03748 6.0 6
100.08445 7.0 7
105.07125 79.0 79
106.06095 12.0 12
106.06683 8.0 8
106.07915 16.0 16
107.05016 7.0 7
107.06178 10.0 10
107.07059 57.0 57
107.07629 121.0 121
107.08994 28.0 28
108.04296 38.0 38
108.0467 17.0 17
108.06337 16.0 16
108.07903 208.0 208
108.08701 60.0 60
108.95454 6.0 6
109.06483 44.0 44
109.07088 35.0 35
109.08826 114.0 114
110.08751 6.0 6
110.09536 6.0 6
110.10052 6.0 6
111.04329 12.0 12
111.81898 6.0 6
112.04012 75.0 75
115.45346 7.0 7
117.0584 9.0 9
119.05158 24.0 24
120.04112 10.0 10
120.0472 6.0 6
120.0807 24.0 24
120.08916 13.0 13
121.05143 19.0 19
121.06625 36.0 36
121.08601 20.0 20
122.06071 6.0 6
122.06979 6.0 6
122.07759 21.0 21
122.09665 1000.0 999
123.07969 28.0 28
123.09818 84.0 84
123.10702 14.0 14
125.06071 5.0 5
125.98529 9.0 9
126.04828 14.0 14
126.05808 38.0 38
127.05988 8.0 8
132.04375 8.0 8
132.07533 16.0 16
133.06468 20.0 20
134.0719 8.0 8
135.07294 17.0 17
136.07671 13.0 13
138.05923 6.0 6
139.07664 8.0 8
140.10703 8.0 8
150.07809 10.0 10
150.09068 181.0 181
151.05028 6.0 6
151.09602 10.0 10
152.08331 9.0 9
154.0831 6.0 6
154.09761 7.0 7
156.09984 9.0 9
166.08588 20.0 20
168.09076 12.0 12
168.10472 76.0 76
169.10809 10.0 10
191.28204 5.0 5
207.05145 6.0 6
//