ACCESSION: MSBNK-Antwerp_Univ-METOX_N106026_9CB7
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2022.04.09
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 75-1624
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 410.2313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 129364
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: splash10-03di-0190400000-83f422720ee0673ef485
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.1884 H28OP- 1 75.1883 0.75
98.0842 C2H12NO3- 2 98.0823 19.88
116.9911 C7H2P- 1 116.99 9.81
125.2564 CH35NO4- 1 125.2572 -6.44
140.0116 C6H4O4- 3 140.0115 0.78
141.2826 C6H37O2- 1 141.2799 18.79
152.1657 C7H22NO2- 3 152.1656 0.93
177.1943 C6H27NO4- 2 177.1946 -1.26
196.0389 C5H11NO5P- 3 196.038 4.37
212.147 C15H18N- 4 212.1445 11.79
213.1865 C9H28NO2P- 3 213.1863 0.98
214.0515 C12H8NO3- 4 214.051 2.41
214.1903 C6H31O5P- 5 214.1915 -5.51
214.2522 C7H37NO3P- 3 214.2517 2.43
215.2761 C15H35- 1 215.2744 7.95
325.1824 C17H28NO3P- 3 325.1812 3.7
349.1798 C16H30O6P- 1 349.1785 3.52
353.1543 C18H26O5P- 4 353.1523 5.59
379.2494 C18H37NO7- 1 379.2576 -21.49
410.2322 C18H37NO7P- 1 410.2313 2.16
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
75.1884 20.8 1
98.0842 124.2 10
116.9911 45 3
125.2564 52.7 4
140.0116 324 27
141.2826 35 2
152.1657 21.9 1
177.1943 64 5
196.0389 1505.8 125
212.147 35.3 2
213.1865 11938.8 999
214.0515 659.9 55
214.1903 1436.4 120
214.2522 104 8
215.2761 22 1
325.1824 55 4
349.1798 137.7 11
353.1543 70.5 5
379.2494 24.9 2
410.2322 7707.8 644
//
