MassBank Record: MSBNK-BAFG-CSL23111015345
ACCESSION: MSBNK-BAFG-CSL23111015345
RECORD_TITLE: 1-Palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 1-Palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS:
CH$FORMULA: C29H56NO10P
CH$EXACT_MASS: 609.3642
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O
CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)
CH$LINK: CAS
89947-79-5
CH$LINK: INCHIKEY
CDZVJFRXJAUXPP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.246 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 610.3715
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-006t-9000000000-61e98ea3d9c9ae29a9c7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
41.0396 0.4 15
42.0343 0.8 30
43.0183 0.6 23
43.0422 0.9 34
44.05 1.7 65
45.0342 6.3 243
45.057 0.6 23
56.0501 9.4 363
57.07 0.4 15
58.0658 4.4 170
59.0744 0.7 27
60.0814 3.4 131
62.9634 2.3 89
70.0664 1.8 69
71.0735 17.6 681
80.9738 15 580
86.0963 7.3 282
98.9843 25.8 999
104.1071 1.2 46
124.9996 3.9 151
//