ACCESSION: MSBNK-Antwerp_Univ-METOX_N106206_F638
RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; 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 1062
CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C24H46NO9P
CH$EXACT_MASS: 523.2910
CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O
CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1
CH$LINK: CHEBI
52649
CH$LINK: LIPIDMAPS
LMGP03050001
CH$LINK: PUBCHEM
CID:9547099
CH$LINK: INCHIKEY
JZWNYZVVZXZRRH-YFKVPUFHSA-N
CH$LINK: CHEMSPIDER
7826049
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-526
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min
AC$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 338.3428
MS$FOCUSED_ION: PRECURSOR_M/Z 524.2983
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27100
MS$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$SPLASH: splash10-052r-1409030000-e5fc603225f320a3b5d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0852 C6H11+ 2 83.0855 -4.04
88.0398 C3H6NO2+ 1 88.0393 5.88
106.0497 C3H8NO3+ 2 106.0499 -1.88
155.0097 C3H8O5P+ 4 155.0104 -4.58
173.0217 C3H10O6P+ 4 173.021 4.28
260.0481 C13H11NO3P+ 6 260.0471 3.71
265.2562 C4H42O9P+ 7 265.2561 0.33
339.2181 C15H34NO5P+ 7 339.2169 3.37
339.2892 C21H39O3+ 8 339.2894 -0.49
340.2912 C13H42NO8+ 6 340.2905 2.18
352.2865 C21H38NO3+ 7 352.2846 5.41
419.2535 C20H37NO8+ 5 419.2514 5.06
489.2863 C24H44NO7P+ 2 489.285 2.64
506.2886 C24H45NO8P+ 1 506.2877 1.66
507.2896 C24H46NO8P+ 1 507.2956 -11.8
524.2993 C24H47NO9P+ 1 524.2983 2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
83.0852 102.1 42
88.0398 358.3 150
106.0497 552.8 232
155.0097 857.2 360
173.0217 127.3 53
260.0481 60.9 25
265.2562 70.3 29
339.2181 147.4 61
339.2892 2375.4 999
340.2912 375.6 157
352.2865 471.4 198
419.2535 246.9 103
489.2863 56.8 23
506.2886 750.3 315
507.2896 170.6 71
524.2993 353.3 148
//
