ACCESSION: MSBNK-SMB_Measured-HSA002P0164000
RECORD_TITLE: Phenylalanine; 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 57
COMMENT: RETENTION_TIME_STDEV 0.10747896964690848
COMMENT: PRECURSOR_M/Z_RAW 164.0716705
COMMENT: PRECURSOR_M/Z_STDEV 3.5780955455401835e-05
COMMENT: PRECURSOR_IN_MS1 m/z 164.07167, int 226.000, with delta m/z -0.000196418 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.982
COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 165.0749817 in MS1, int 22.000, cor with prec 0.989
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C9H11NO2 of M-H with delta m/z 0.436155 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY COLNVLDHVKWLRT-QMMMGPOBSA-N Total 2 hit with max score 0.899 of C9H11NO2 RIKEN-PR100497 L-(-)-Phenylalanine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY COLNVLDHVKWLRT-UHFFFAOYSA-N Total 1 hit with max score 0.911 of C9H11NO2 RIKEN-PR309414 Phenylalanine (Not validated); LC-ESI-QTOF; MS2
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$NAME: Phenylalanine
CH$NAME: (2S)-2-amino-3-phenylpropanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.078978594
CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: INCHIKEY
COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: PUBCHEM
CID:6140
SP$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 8.476223596491227
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0716305
MS$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: splash10-01ot-1900000000-714dc8cb1a29f7afea5f
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
72.0091318 72.0090866 0.5347 272 22.87 0.9741 57
147.0451622 147.0451202 0.2829 999 0.00 0.9841 57
164.0717006 164.0716400 0.5534 669 47.72 1.0000 57
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
72.009132 272.00 272
147.045162 999.00 999
164.071701 669.00 669
//
