ACCESSION: MSBNK-SMB_Measured-HSA001P0116000
RECORD_TITLE: L-Proline; 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 107
COMMENT: RETENTION_TIME_STDEV 0.22501408975749917
COMMENT: PRECURSOR_M/Z_RAW 116.0705948
COMMENT: PRECURSOR_M/Z_STDEV 3.0947080908126045e-05
COMMENT: PRECURSOR_IN_MS1 m/z 116.07059, int 808.000, with delta m/z 0.000106851 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.999
COMMENT: PROPOSED_CHARGE_STATE ND
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C5H9NO2 of M+H with delta m/z 0.034763 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY ONIBWKKTOPOVIA-UHFFFAOYSA-N Total 17 hit with max score 1.000 of C5H9NO2 RIKEN_ReSpect-PT102860 L-Proline, (2S)-pyrrolidine-2-carboxylic acid, (S)-Pyrrolidine-2-carboxylic acid, Pro, 2-Pyrrolidinecarboxylic acid, Pyrrolidine-2-carboxylic acid, L-alpha-Pyrrolidinecarboxylic acid; LC-ESI-QTOF; MS2
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY ONIBWKKTOPOVIA-BYPYZUCNSA-N Total 11 hit with max score 1.000 of C5H9NO2 RIKEN-PR100172 L-(-)-Proline; 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$NAME: L-Proline
CH$NAME: (2S)-pyrrolidine-2-carboxylic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.063328530
CH$SMILES: C1C[C@H](NC1)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: INCHIKEY
ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: PUBCHEM
CID:145742
SP$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 8.156635515887851
MS$FOCUSED_ION: PRECURSOR_M/Z 116.0706010
MS$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: splash10-00di-9300000000-9cda6f02523150d1b7d7
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
68.0494636 68.0500946 1.4886 2 0.59 0.9749 77
70.0651230 70.0657425 0.3197 999 0.00 0.9994 107
116.0705887 116.0707474 0.3920 437 12.21 1.0000 107
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
68.049464 2.00 2
70.065123 999.00 999
116.070589 437.00 437
//
