ACCESSION: MSBNK-SMB_Measured-HSA001P0524001
RECORD_TITLE: 1-Stearoyl-sn-glycero-3-phosphocholine; 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 27
COMMENT: RETENTION_TIME_STDEV 0.1517579891769643
COMMENT: PRECURSOR_M/Z_RAW 524.3703907
COMMENT: PRECURSOR_M/Z_STDEV 0.00034995369963982553
COMMENT: PRECURSOR_IN_MS1 m/z 524.37042, int 7.000, with delta m/z 0.060424037 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.916
COMMENT: PROPOSED_CHARGE_STATE ND
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C26H54NO7P of M+H with delta m/z -0.676393 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY IHNKQIMGVNPMTC-RUZDIDTESA-N Total 1 hit with max score 0.826 of C26H54NO7P BGC_Munich-RP025802 1-Stearoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20; R=; [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$NAME: 1-Stearoyl-sn-glycero-3-phosphocholine
CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C26H54NO7P
CH$EXACT_MASS: 523.36379006
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1
CH$LINK: INCHIKEY
IHNKQIMGVNPMTC-RUZDIDTESA-N
CH$LINK: PUBCHEM
CID:497299
SP$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 4.592236355555555
MS$FOCUSED_ION: PRECURSOR_M/Z 524.3714180
MS$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: splash10-00e9-0700090000-06917290271cc911c938
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
104.1070248 104.1073105 0.5216 421 33.50 0.9292 27
184.0733757 184.0732518 0.4085 538 75.94 0.8993 27
506.3605966 506.3602939 3.1790 142 15.30 0.9396 27
524.3712536 524.3709423 0.6068 999 0.00 1.0000 27
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
104.107025 421.00 421
184.073376 538.00 538
506.360597 142.00 142
524.371254 999.00 999
//
