ACCESSION: MSBNK-Antwerp_Univ-METOX_N101528_9CB7
RECORD_TITLE: CL 14_1_14_1_14_1_15_1; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 114-1690
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.244 min
AC$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 36657
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$SPLASH: splash10-0002-0190000000-4af0a262c71b47fd5635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.3025 H42O5- 1 122.3038 -10.11
  134.5198 H71O2P- 1 134.5197 0.7
  134.5399 C4H70O- 1 134.5432 -24.33
  144.8076 C2H104O- 1 144.8093 -11.43
  144.8464 C3H108- 1 144.8457 5.36
  176.4135 C6H57OP- 1 176.4153 -9.77
  371.0724 C5H25O14P2- 9 371.0725 -0.23
  404.9488 C5H11O17P2- 8 404.9477 2.72
  428.4227 C27H56O3- 12 428.4235 -1.84
  428.4692 C7H73O15P- 12 428.4693 -0.08
  447.2761 C5H53O17P2- 13 447.2763 -0.53
  468.9889 C21H11O9P2- 14 468.9884 1.07
  477.4396 C10H70O16P- 14 477.4407 -2.31
  540.2383 C16H45O17P- 16 540.24 -3.03
  541.9865 C16H16O17P2- 15 541.9868 -0.55
  553.9621 C34H3O7P- 12 553.9622 -0.15
  601.3973 C43H54P- 16 601.3969 0.77
  626.7579 C33H102O8- 18 626.758 -0.21
  820.2311 C52H36O10- 22 820.2314 -0.39
  849.2895 C44H50O15P- 24 849.2893 0.21
  924.1606 C53H33O14P- 20 924.1613 -0.78
  935.1263 C64H24O7P- 18 935.1265 -0.22
  949.3914 C47H67O16P2- 19 949.391 0.45
  986.9774 C63H8O12P- 12 986.9759 1.56
  1070.7519 C56H112O14P2- 17 1070.7533 -1.3
  1092.3826 C59H66O16P2- 9 1092.3832 -0.48
  1110.3885 C66H64O12P2- 8 1110.3878 0.59
  1202.5468 C65H88O17P2- 1 1202.5502 -2.81
  1245.7892 C66H119O17P2- 1 1245.7928 -2.88
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  122.3025 35 13
  134.5198 88 34
  134.5399 39.2 15
  144.8076 133.6 52
  144.8464 22.1 8
  176.4135 26.6 10
  371.0724 40.5 15
  404.9488 21.3 8
  428.4227 123.8 48
  428.4692 22.2 8
  447.2761 39.1 15
  468.9889 41.2 16
  477.4396 24.4 9
  540.2383 49 19
  541.9865 30.3 11
  553.9621 71.9 28
  601.3973 35 13
  626.7579 58 22
  820.2311 13 5
  849.2895 25 9
  924.1606 73.2 28
  935.1263 33 13
  949.3914 68 26
  986.9774 38 15
  1070.7519 105.3 41
  1092.3826 33 13
  1110.3885 73.8 29
  1202.5468 31.4 12
  1245.7892 2531.1 999
//