ACCESSION: MSBNK-Antwerp_Univ-METOX_N101527_B8BB
RECORD_TITLE: CL 14_1_14_1_14_1_15_1; LC-ESI-QTOF; MS2; CE: 20eV; 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 1015
CH$NAME: CL 14_1_14_1_14_1_15_1
CH$NAME: 1`-[1,2-di-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3`-[1-(9Z-tetradecenoyl),2-(10Z-pentadecenoyl)-sn-glycero-3-phospho]-rac-glycerol
CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-10-enoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C66H120O17P2
CH$EXACT_MASS: 1246.8001
CH$SMILES: P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)=O)=O
CH$IUPAC: InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1
CH$LINK: LIPIDMAPS
LMGP12010003
CH$LINK: PUBCHEM
CID:24779566
CH$LINK: INCHIKEY
OIEUMLIZWTVHPY-VDZALVTCSA-N
CH$LINK: CHEMSPIDER
113379503
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1672
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.262 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1245.7928
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25506
MS$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$SPLASH: splash10-0002-0090000000-054ae75c3150d96fe548
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.9675 H3OP2- 1 80.9665 12.82
131.126 C4H19O4- 1 131.1289 -21.92
132.2068 C6H28O2- 1 132.2095 -20.39
147.665 CH87O3- 1 147.6661 -7.09
225.1831 C7H30O5P- 4 225.1836 -2.16
226.932 C7HO5P2- 2 226.9305 6.52
249.4499 C2H66O8P- 4 249.4501 -0.86
277.799 C2H110O7P- 3 277.7995 -1.71
297.049 C20H10OP- 8 297.0475 5.15
297.3913 CH63O10P2- 7 297.3902 3.72
325.1837 C7H34O11P- 10 325.1844 -2.17
327.5443 C6H81O7P2- 7 327.5463 -6.24
361.1828 C3H39O14P2- 10 361.1821 2.06
379.7586 C4H108O12P- 10 379.7584 0.45
540.489 C30H69O5P- 16 540.4888 0.31
618.066 C41H15O5P- 18 618.0663 -0.47
658.4147 C31H62O14- 20 658.4145 0.32
816.3803 C50H57O8P- 23 816.3797 0.8
838.7235 C44H103O11P- 24 838.7243 -1
913.393 C51H62O13P- 23 913.3934 -0.44
1088.71 C65H101O11P- 13 1088.7087 1.24
1245.7989 C66H119O17P2- 1 1245.7928 4.94
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
80.9675 37.2 17
131.126 44.4 20
132.2068 37.3 17
147.665 101.8 48
225.1831 57 26
226.932 34.5 16
249.4499 39 18
277.799 27.8 13
297.049 57.3 27
297.3913 49.1 23
325.1837 54.9 25
327.5443 27.1 12
361.1828 103.4 48
379.7586 23.8 11
540.489 23.1 10
618.066 78.9 37
658.4147 40.4 19
816.3803 35.7 16
838.7235 23.8 11
913.393 23.4 11
1088.71 48 22
1245.7989 2115.7 999
//
