ACCESSION: MSBNK-SMB_Measured-HSA002P0180000
RECORD_TITLE: Tyrosine; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
PUBLICATION: Shin-MassBank project in preparaion
COMMENT: This is an averaged mass spectra data created by integrating product ion scan data obtained from the follwing DDA dataset.
COMMENT: REPOSITORY MB-POST
COMMENT: DATASET_ID In preparaion
COMMENT: DATASET_TITLE Test DDA dataset obtained from NIST1950 by HILIC/AEX-MS
COMMENT: DATASET_AUTHORS Takahashi, M, Torigoe, T, Izumi, Y, Bamba, T., Kyoshu University
COMMENT: DATASET_FILE_NUM 22
COMMENT: NUM_AVERAGED_SPEC 43
COMMENT: RETENTION_TIME_STDEV 0.08518043521103219
COMMENT: PRECURSOR_M/Z_RAW 180.0667267
COMMENT: PRECURSOR_M/Z_STDEV 3.645073294880292e-05
COMMENT: PRECURSOR_IN_MS1 m/z 180.06671, int 67.000, with delta m/z -0.084882820 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.977
COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 181.0699768 in MS1, int 6.000, cor with prec 0.978
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C9H11NO3 of M-H with delta m/z -0.204336 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY OUYCCCASQSFEME-QMMMGPOBSA-N Total 6 hit with max score 0.981 of C9H11NO3 RIKEN-PR100499 L-Tyrosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY OUYCCCASQSFEME-UHFFFAOYSA-N Total 3 hit with max score 0.981 of C9H11NO3 RIKEN_ReSpect-PT200560 L-Tyr, (-)-alpha-Amino-p-hydroxyhydrocinnamic acid, L-2-Amino-3-p-hydroxyphenylpropanoic acid, L-Tyrosine, (S)-2-Amino-3-(4-hydroxyphenyl)propionic acid, 4-Hydroxyphenylalanine, (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; LC-ESI-QTOF; MS2
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY JYPHNHPXFNEZBR-UHFFFAOYSA-N Total 1 hit with max score 0.707 of C9H11NO3 Keio_Univ-KO000268 3-Amino-3-(4-hydroxyphenyl)propionic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
COMMENT: ANNOTATED This spectra was manually annotated by the Shin-MassBank project based on the spectra similarity (Cosine product > 0.7)
COMMENT: ANNOTATED One of the possible structural isomers is shown as a representative in this record
CH$NAME: Tyrosine
CH$NAME: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.07389321
CH$SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
CH$LINK: INCHIKEY
OUYCCCASQSFEME-QMMMGPOBSA-N
CH$LINK: PUBCHEM
CID:6057
SP$SCIENTIFIC_NAME: Homo sapiens
SP$LINK: NCBI-TAXONOMY 9606
SP$SAMPLE: Serum
AC$INSTRUMENT: Nexera X2 UHPLC system, Shimadzu - Q Exactive Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 4.0 kV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY MS1 0.75 ppm, MS2 2.0 ppm.
AC$CHROMATOGRAPHY: COLUMN_NAME GL-HilicAex 2.1 x 150 mm, 5 mm (Resonac)
AC$CHROMATOGRAPHY: FLOW_GRADIENT B conc(%). 0 min: 95, 0.5 min: 95, 15.5 min: 40, 16.5 min: 0, 26.5 min: 0, 27.5 min: 95, 35 min: 95.
AC$CHROMATOGRAPHY: FLOW_RATE 0.4 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.327240209302326
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0666545
MS$DATA_PROCESSING: COMMENT Product ions inconsistent with prec ion (correlation coefficient < 0.7) were removed.
MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA dataset
PK$SPLASH: splash10-01q9-1900000000-6e06f2992f98588b39ce
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
72.0091166 72.0090714 0.7652 142 16.56 0.9752 43
93.0345546 93.0345383 1.1705 127 22.19 0.9690 43
119.0501943 119.0501938 0.6501 245 31.50 0.9674 43
163.0401147 163.0400543 0.4404 568 45.38 0.9825 43
180.0666682 180.0666046 0.2982 999 0.00 1.0000 43
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
72.009117 142.00 142
93.034555 127.00 127
119.050194 245.00 245
163.040115 568.00 568
180.066668 999.00 999
//
