ACCESSION: MSBNK-Antwerp_Univ-METOX_N106006_F638
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1060
CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine
CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C18H38NO7P
CH$EXACT_MASS: 411.2386
CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1
CH$LINK: LIPIDMAPS
LMGP02050007
CH$LINK: PUBCHEM
CID:42607463
CH$LINK: INCHIKEY
IJTWJFQIBBDJJI-QGZVFWFLSA-N
CH$LINK: CHEMSPIDER
24823077
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-544
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 412.2477
MS$FOCUSED_ION: PRECURSOR_M/Z 412.2459
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 81626
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-00di-0090000000-1fe3e42bde5aa4effc62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0848 C5H11+ 2 71.0855 -10.92
85.1012 C6H13+ 2 85.1012 0.37
95.0848 C7H11+ 3 95.0855 -7.89
109.1008 C8H13+ 3 109.1012 -3.69
137.133 C6H20NP+ 3 137.1328 1.64
155.0105 C3H8O5P+ 3 155.0104 0.89
173.1503 C3H26O5P+ 4 173.1512 -5.61
197.1886 C6H30O4P+ 3 197.1876 4.99
216.0628 C9H12O6+ 3 216.0628 -0.32
240.233 C15H30NO+ 5 240.2322 3.41
262.9812 C14HNO5+ 2 262.9849 -14.28
271.2275 C12H34NO3P+ 3 271.2271 1.54
272.231 C9H37O6P+ 4 272.2322 -4.64
301.1361 C18H22O2P+ 4 301.1352 3.09
330.9624 C17H2NO5P+ 1 330.9665 -12.46
338.9654 C16H4O7P+ 1 338.9689 -10.52
344.9824 C18H4NO5P+ 2 344.9822 0.82
351.1951 C16H32O6P+ 1 351.1931 5.64
394.2355 C18H37NO6P+ 1 394.2353 0.49
395.2344 C18H38NO6P+ 1 395.2431 -22.12
412.2458 C18H39NO7P+ 1 412.2459 -0.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
71.0848 74.9 5
85.1012 91.4 6
95.0848 112.3 7
109.1008 365 25
137.133 128.6 9
155.0105 596.4 41
173.1503 84.4 5
197.1886 47.6 3
216.0628 243.2 17
240.233 219.1 15
262.9812 43 3
271.2275 14249.7 999
272.231 1438.6 100
301.1361 91.2 6
330.9624 71.6 5
338.9654 59.4 4
344.9824 79.3 5
351.1951 344.8 24
394.2355 851.4 59
395.2344 168.4 11
412.2458 1501.4 105
//
