MassBank Record: MSBNK-RIKEN-PR309407
ACCESSION: MSBNK-RIKEN-PR309407
RECORD_TITLE: Glutamyltyrosine; 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-2
CH$NAME: Glutamyltyrosine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C14H18N2O6
CH$EXACT_MASS: 310.306
CH$SMILES: O=C(O)C(N)CCC(=O)NC(C(=O)O)CC1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)
CH$LINK: INCHIKEY
VVLXCWVSSLFQDS-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.36
AC$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$FOCUSED_ION: PRECURSOR_M/Z 309.1088
PK$SPLASH: splash10-004i-0910000000-e936f6f75e974ed8097a
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
70.03304 18.0 7
74.02642 18.0 7
81.04335 42.0 16
93.03402 20.0 8
96.75643 21.0 8
96.99174 33.0 12
97.04118 21.0 8
99.05181 29.0 11
109.03971 64.0 24
109.04804 21.0 8
113.03728 31.0 12
119.05082 64.0 24
123.0577 42.0 16
127.04995 184.0 69
128.03424 2651.0 999
129.03954 129.0 49
133.05231 23.0 9
141.07008 63.0 24
160.21008 21.0 8
163.03238 28.0 11
163.04301 136.0 51
164.03685 19.0 7
167.04581 141.0 53
168.04372 18.0 7
168.05165 50.0 19
178.08641 22.0 8
180.0659 547.0 206
181.06918 112.0 42
182.06642 63.0 24
184.04282 21.0 8
185.06351 20.0 8
203.10907 18.0 7
227.53702 20.0 8
247.11418 18.0 7
273.08743 37.0 14
291.0976 438.0 165
291.96423 18.0 7
293.11694 28.0 11
309.10651 375.0 141
//
system version 2.2.6-SNAPSHOT