MassBank Record: MSBNK-BAFG-CSL23111015401
ACCESSION: MSBNK-BAFG-CSL23111015401
RECORD_TITLE: 1-Myristoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; 60 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$NAME: 1-Myristoyl-sn-glycero-3-phosphocholine
CH$COMPOUND_CLASS: Natural_product
CH$FORMULA: C22H46NO7P
CH$EXACT_MASS: 467.3012
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3
CH$LINK: CAS
20559-16-4
CH$LINK: INCHIKEY
VXUOFDJKYGDUJI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 12.658 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 468.3085
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: splash10-0fa9-7900000000-45f57ddabba61b796264
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
41.0401 1.1 14
43.0551 1.9 25
44.0501 1.1 14
45.034 2.6 34
45.058 0.8 10
55.0542 0.8 10
56.0499 2.7 35
57.0339 1 13
57.0707 4.3 56
58.066 1.5 19
60.0814 18.5 244
67.0552 1.3 17
69.0715 1.1 14
71.0736 12.4 163
71.0854 2.5 32
80.9743 2.1 27
81.0713 1.5 19
85.1016 1.5 19
86.097 75.7 999
95.0862 2.4 31
98.9844 11.7 154
104.1074 57.2 754
125.0001 63 831
163.0159 0.9 11
166.0634 13.1 172
184.0733 41.9 552
//