ACCESSION: MSBNK-SMB_Measured-HSA001P0496000
RECORD_TITLE: PC(16:0/0:0); 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 97
COMMENT: RETENTION_TIME_STDEV 0.32549103457764555
COMMENT: PRECURSOR_M/Z_RAW 496.3390198
COMMENT: PRECURSOR_M/Z_STDEV 0.00022184922274327837
COMMENT: PRECURSOR_IN_MS1 m/z 496.33902, int 21.000, with delta m/z 0.000049582 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.976
COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 497.3424683 in MS1, int 5.000, cor with prec 0.943
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C24H50NO7P of M+H with delta m/z -0.470391 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY ASWBNKHCZGQVJV-UHFFFAOYSA-N Total 1 hit with max score 0.862 of C24H50NO7P BGC_Munich-RP012102 PC(16:0/0:0); 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$NAME: PC(16:0/0:0)
CH$NAME: (3-hexadecanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C24H50NO7P
CH$EXACT_MASS: 495.33248993
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3
CH$LINK: INCHIKEY
ASWBNKHCZGQVJV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:86554
SP$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 2.648472009278352
MS$FOCUSED_ION: PRECURSOR_M/Z 496.3399965
MS$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: splash10-000t-0700900000-6a4abcd0d6edaa4b7d99
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
104.1070141 104.1072998 0.3372 460 27.37 0.9951 97
184.0733813 184.0732574 0.3721 537 109.82 0.9549 97
478.3292991 478.3290100 2.0944 150 14.34 0.9905 97
496.3397754 496.3394775 0.3905 999 16.36 1.0000 97
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
104.107014 460.00 460
184.073381 537.00 537
478.329299 150.00 150
496.339775 999.00 999
//
