ACCESSION: MSBNK-Antwerp_Univ-METOX_N106026_9C9C
RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1685
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 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$FOCUSED_ION: BASE_PEAK 410.2326
MS$FOCUSED_ION: PRECURSOR_M/Z 410.2313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50082
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: splash10-03fr-6390000000-8b9444fc8026d7b3f87d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9588 O3P- 1 78.9591 -3.2
83.0705 C2H11O3- 1 83.0714 -10.44
96.969 H2O4P- 1 96.9696 -6.23
103.2656 C3H35O2- 1 103.2643 12.77
122.0008 C6H2O3- 3 122.0009 -1.33
140.0126 C2H7NO4P- 3 140.0118 5.35
152.9956 C3H6O5P- 3 152.9958 -1.77
166.0271 C8H6O4- 4 166.0272 -0.44
191.0204 C2H10NO7P- 3 191.02 2.13
195.1746 C13H23O- 3 195.1754 -4.3
195.229 C4H36O5P- 5 195.2306 -8.24
196.041 C12H6NO2- 4 196.0404 2.92
196.2067 C13H26N- 4 196.2071 -1.83
197.2448 C3H35NO7- 4 197.2419 14.78
213.1858 C13H25O2- 3 213.186 -0.92
214.1916 C6H31O5P- 4 214.1915 0.57
220.2011 C5H33O6P- 4 220.202 -4.34
254.2128 C15H28NO2- 5 254.2126 0.98
288.155 C17H23NOP- 5 288.1523 9.56
292.0661 C18H13O2P- 5 292.0659 0.67
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
78.9588 3140.6 711
83.0705 43.5 9
96.969 107 24
103.2656 26.6 6
122.0008 107.4 24
140.0126 736 166
152.9956 124.1 28
166.0271 216.7 49
191.0204 18.8 4
195.1746 246 55
195.229 21.4 4
196.041 62.1 14
196.2067 50.7 11
197.2448 12.4 2
213.1858 4411.6 999
214.1916 232.6 52
220.2011 28 6
254.2128 36.1 8
288.155 76.2 17
292.0661 47.4 10
//
