MassBank Record: MSBNK-BAFG-CSL23111015352
ACCESSION: MSBNK-BAFG-CSL23111015352
RECORD_TITLE: 1-Palmitoyl-2-glutaryl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-00ds-9200000000-0a51986b4ab60c60ccd8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
41.0395 0.4 10
42.034 0.4 10
43.0182 0.5 13
43.0422 0.7 18
43.0551 0.5 13
44.0502 0.9 23
45.0341 5.8 154
56.05 5.2 138
57.0699 0.5 13
58.0655 2 53
59.0734 0.4 10
60.0812 5.3 141
62.9635 1.3 34
70.0659 1.8 47
71.0734 22.8 607
80.9738 7.6 202
86.0969 29.3 780
87.0436 0.4 10
98.9845 37.5 999
104.107 4.2 111
124.9998 23.8 634
166.063 1.7 45
184.0718 0.7 18
//