ACCESSION: MSBNK-Antwerp_Univ-METOX_N101527_9C9C
RECORD_TITLE: CL 14_1_14_1_14_1_15_1; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1679
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.260 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 40302
MS$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$SPLASH: splash10-0f72-1194013100-e07a2bee49e698f66777
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9571 O3P- 1 78.9591 -24.58
152.9958 C3H6O5P- 2 152.9958 -0.52
165.0021 C8H7P2- 3 165.0028 -4.28
201.9854 C10H3O3P- 2 201.9825 13.98
218.7651 C3H103O3P- 2 218.765 0.21
224.0077 C6H9O7P- 4 224.0091 -6.34
224.8049 C3H110OP2- 1 224.8037 5.17
225.1883 H34O10P- 5 225.1895 -5.56
225.4588 H65O10- 3 225.4583 2.05
225.5509 C3H79O3P2- 3 225.551 -0.51
225.7357 C4H97O5- 3 225.7341 6.73
237.6252 C2H85O8- 2 237.625 0.88
237.6688 C7H90O2P- 3 237.6684 1.54
237.6917 C11H89O- 2 237.6919 -1
239.2028 C15H27O2- 6 239.2017 4.71
239.5549 C7H76O3P- 4 239.5538 4.92
239.6561 C6H87O5- 2 239.6559 1.01
251.6771 C4H91O7- 4 251.677 0.1
298.035 C12H10O9- 7 298.033 6.68
306.3263 C15H47O3P- 7 306.3268 -1.8
325.1852 C18H31OP2- 10 325.1856 -1.08
329.9025 C2H4O15P2- 4 329.9031 -1.7
341.5214 C9H73O10- 8 341.5209 1.26
342.6497 C9H91O7P- 8 342.6508 -3.22
361.1812 C24H25O3- 9 361.1809 0.79
361.2707 C9H47O9P2- 11 361.2701 1.64
361.4511 C3H70O14P- 9 361.4509 0.78
361.6587 C9H95O6P2- 9 361.6609 -6.29
362.0808 H28O17P2- 9 362.0807 0.26
362.5558 C20H75OP- 9 362.5561 -0.85
379.193 C3H41O15P2- 10 379.1926 1.04
380.1942 C10H38O10P2- 10 380.1946 -1.05
410.5707 C17H78O8- 13 410.5702 1.16
437.6137 C20H87O3P2- 12 437.6136 0.14
525.6525 C16H93O15- 15 525.652 0.88
587.3751 C17H65O16P2- 17 587.3753 -0.35
588.0184 C28H12O15- 17 588.0182 0.34
588.3057 C22H54O13P2- 17 588.3045 1.99
588.5098 C31H73O7P- 17 588.5099 -0.18
588.6071 C16H94O15P2- 17 588.6073 -0.45
588.6812 C18H102O13P2- 17 588.6801 1.8
601.3863 C32H58O8P- 17 601.3875 -1.92
601.51 C32H75O5P2- 18 601.5095 0.72
603.8568 C34H117OP2- 11 603.8585 -2.76
623.7355 C33H99O8- 18 623.7345 1.48
638.2606 C49H34O- 18 638.2615 -1.43
643.399 C34H60O9P- 18 643.398 1.43
656.6992 C29H102O9P2- 18 656.7005 -1.87
659.4665 C36H68O8P- 19 659.4657 1.24
687.3856 C28H65O14P2- 20 687.3855 0.19
721.7206 C44H98O4P- 21 721.7208 -0.36
723.3595 C37H55O14- 21 723.3597 -0.3
723.4097 C46H61O3P2- 20 723.4101 -0.64
732.5764 C52H77P- 20 732.5768 -0.59
741.5144 C45H75O4P2- 21 741.5146 -0.27
767.4394 C55H60OP- 22 767.4387 0.92
861.6847 C38H102O17P- 25 861.686 -1.58
871.2899 C61H45O2P2- 24 871.29 -0.19
949.6599 C47H98O16P- 24 949.6598 0.13
1005.5752 C61H81O12- 18 1005.5734 1.88
1019.605 C66H83O9- 19 1019.6043 0.74
1029.55 C59H82O13P- 16 1029.5499 0.1
1068.3128 C62H53O15P- 11 1068.3128 0.02
1127.696 C60H105O15P2- 8 1127.6934 2.29
1170.7136 C62H108O16P2- 5 1170.7118 1.51
1245.7928 C66H119O17P2- 1 1245.7928 0
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
78.9571 77.4 82
152.9958 220 234
165.0021 20.1 21
201.9854 12 12
218.7651 23.3 24
224.0077 26.5 28
224.8049 40 42
225.1883 253.1 269
225.4588 47.3 50
225.5509 14.9 15
225.7357 21.9 23
237.6252 217.9 231
237.6688 29.7 31
237.6917 16.9 17
239.2028 173.9 185
239.5549 20.5 21
239.6561 15.8 16
251.6771 26 27
298.035 79.6 84
306.3263 12 12
325.1852 56.5 60
329.9025 28.3 30
341.5214 44.3 47
342.6497 36.4 38
361.1812 451 480
361.2707 23.2 24
361.4511 36.4 38
361.6587 25.7 27
362.0808 41.3 43
362.5558 49 52
379.193 101.5 108
380.1942 45 47
410.5707 12 12
437.6137 27.2 28
525.6525 42 44
587.3751 124.7 132
588.0184 15.5 16
588.3057 26 27
588.5098 17.7 18
588.6071 39.8 42
588.6812 20 21
601.3863 281.3 299
601.51 28.6 30
603.8568 30 31
623.7355 24.4 26
638.2606 57 60
643.399 83 88
656.6992 41.6 44
659.4665 25.9 27
687.3856 118.2 125
721.7206 25.2 26
723.3595 162.3 172
723.4097 32.1 34
732.5764 19.1 20
741.5144 98 104
767.4394 38.3 40
861.6847 16 17
871.2899 42 44
949.6599 12 12
1005.5752 30.8 32
1019.605 51.7 55
1029.55 62 66
1068.3128 23 24
1127.696 67.4 71
1170.7136 12 12
1245.7928 938.4 999
//
