ACCESSION: MSBNK-SMB_Measured-HSA002P0203001
RECORD_TITLE: Tryptophan; 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 56
COMMENT: RETENTION_TIME_STDEV 0.10451216692731796
COMMENT: PRECURSOR_M/Z_RAW 203.0827789
COMMENT: PRECURSOR_M/Z_STDEV 4.128103397112581e-05
COMMENT: PRECURSOR_IN_MS1 m/z 203.08278, int 193.000, with delta m/z -0.000150993 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.988
COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 204.0859833 in MS1, int 23.000, cor with prec 0.984
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_ION_FORM M-H due to occurence of M+K-2H at m/z 241.0387421 in MS1, int 18.000, cor with prec 0.718
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C11H12N2O2 of M-H with delta m/z -0.244990 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY QIVBCDIJIAJPQS-UHFFFAOYSA-N Total 12 hit with max score 0.985 of C11H12N2O2 MPI_for_Chemical_Ecology-CE000347 Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 70.0 eV; [M-H]-
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY QIVBCDIJIAJPQS-VIFPVBQESA-N Total 4 hit with max score 0.897 of C11H12N2O2 RIKEN-PR100498 L-Tryptophan; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: Tryptophan
CH$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 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 8.876057955357144
MS$FOCUSED_ION: PRECURSOR_M/Z 203.0826518
MS$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: splash10-0uxr-2890000000-81fc867f5d8e09b9955f
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
72.0091242 72.0090790 0.8082 164 22.98 0.9825 56
74.0247543 74.0247116 0.7335 145 14.86 0.9861 56
116.0505628 116.0505600 0.4205 558 39.96 0.9932 56
142.0661814 142.0661545 0.8778 158 22.61 0.9843 56
159.0927720 159.0927124 1.0604 219 25.93 0.9904 56
186.0559270 186.0558624 2.0037 42 8.69 0.9610 44
203.0827238 203.0826569 0.4860 999 0.00 1.0000 56
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
72.009124 164.00 164
74.024754 145.00 145
116.050563 558.00 558
142.066181 158.00 158
159.092772 219.00 219
186.055927 42.00 42
203.082724 999.00 999
//
