ACCESSION: MSBNK-SMB_Measured-HSA001P0205016
RECORD_TITLE: Tryptophan; LC-ESI-QFT; MS2; POSITIVE; 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 33
COMMENT: RETENTION_TIME_STDEV 0.09745457269544673
COMMENT: PRECURSOR_M/Z_RAW 205.0968170
COMMENT: PRECURSOR_M/Z_STDEV 4.916239244034826e-05
COMMENT: PRECURSOR_IN_MS1 m/z 205.09682, int 70.000, with delta m/z -0.000080945 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.834
COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 206.1001205 in MS1, int 8.000, cor with prec 0.983
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_ION_FORM M+NH4 due to occurence of M+H at m/z 188.0702744 in MS1, int 15.000, cor with prec 0.986
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C11H12N2O2 of M+H with delta m/z -0.039198 ppm
COMMENT: PROPOSED_MF_FROM_PRECMZ C11H9NO2 of M+NH4 with delta m/z -0.053458 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY QIVBCDIJIAJPQS-VIFPVBQESA-N Total 8 hit with max score 0.972 of C11H12N2O2 NAIST-KNA00107 L-Tryptophan; LC-ESI-ITFT; MS2; m/z:205.10; POS
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY QIVBCDIJIAJPQS-UHFFFAOYSA-N Total 4 hit with max score 0.984 of C11H12N2O2 IPB_Halle-PB000415 Tryptophan; LC-ESI-QTOF; MS2; CE:15 eV; [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$NAME: Tryptophan
CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.089877630
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: INCHIKEY
QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: PUBCHEM
CID:6305
SP$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 POSITIVE
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 4.0 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 9.020134790909092
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0971619
MS$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: splash10-000i-0900000000-554c8b807c558fc0380e
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
87.0440714 87.0445251 0.2907 225 121.03 0.1320 33
118.0650360 118.0651703 1.4213 12 1.80 0.9195 33
132.0808276 132.0807648 0.9570 15 2.26 0.9449 33
144.0807868 144.0806885 1.1042 25 3.19 0.9311 33
146.0600361 146.0599365 0.3793 159 6.39 0.9796 33
149.0233406 149.0232391 0.8187 39 20.79 0.3666 33
159.0917065 159.0915985 0.9649 37 3.56 0.9385 33
170.0599905 170.0598755 1.9705 9 2.31 0.8068 33
188.0706373 188.0705109 0.3366 999 0.00 0.9786 33
205.0966184 205.0964813 2.1263 34 4.45 1.0000 33
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
118.065036 12.00 12
132.080828 15.00 15
144.080787 25.00 25
146.060036 159.00 159
159.091706 37.00 37
170.059990 9.00 9
188.070637 999.00 999
205.096618 34.00 34
//
