ACCESSION: MSBNK-Antwerp_Univ-METOX_N101727_B8BB
RECORD_TITLE: CL 15_0_15_0_15_0_16_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 1017

CH$NAME: CL 15_0_15_0_15_0_16_1
CH$NAME: 1`-[1,2-dipentadecanoyl-sn-glycero-3-phospho],3`-[1-pentadecanoyl,2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-rac-glycerol
CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-di(pentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₇₀H₁₃₄O₁₇P₂
CH$EXACT_MASS: 1308.9096
CH$SMILES: P(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)=O)=O
CH$IUPAC: InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1
CH$LINK: LIPIDMAPS LMGP12010004
CH$LINK: PUBCHEM CID:9547186
CH$LINK: INCHIKEY QTELCXCAXKRKBX-IGVWBLRISA-N
CH$LINK: CHEMSPIDER 7826129

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1667
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.308 min
AC$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 1307.9023
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24520
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$SPLASH: splash10-0a4i-0139211000-0d40d4d681dda18b6eed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.9868 C2H5P2- 1 90.9872 -4.19
  160.7655 CH100O3- 1 160.7678 -14.25
  179.7717 CH105P2- 1 179.7697 11.09
  203.6959 CH97O2P2- 2 203.6969 -4.89
  207.5705 H80O6P- 2 207.5698 3.17
  241.2184 C15H29O2- 6 241.2173 4.67
  275.6095 CH89O7P2- 5 275.6089 2.35
  278.7663 C15H98- 4 278.7674 -4
  335.8821 C13H115O4- 5 335.8801 5.95
  361.3457 C18H50O4P- 10 361.3452 1.21
  413.4942 C25H65O3- 12 413.4939 0.79
  413.5402 C5H82O15P- 12 413.5397 1.18
  422.263 C10H48O12P2- 12 422.2626 0.9
  467.2061 C31H33P2- 12 467.2063 -0.51
  559.9886 C37H5O5P- 24 559.988 1.14
  575.9773 C44HOP- 25 575.977 0.44
  618.6374 C35H86O7- 17 618.6379 -0.84
  619.4268 C29H63O13- 18 619.4274 -0.94
  630.8214 C20H120O13P2- 18 630.821 0.69
  633.2614 C36H42O8P- 18 633.2623 -1.45
  736.9401 C43H124O6- 30 736.9403 -0.28
  877.6069 C61H82O2P- 24 877.6058 1.22
  920.5 C56H73O9P- 27 920.4998 0.22
  1072.4639 C62H74O12P2- 18 1072.4661 -2.05
  1108.3722 C66H62O12P2- 13 1108.3722 0.04
  1167.005 C68H17O17P2- 2 1166.9946 8.86
  1241.679 C67H103O17P2- 3 1241.6676 9.19
  1307.8985 C70H133O17P2- 1 1307.9023 -2.91
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  90.9868 33.6 55
  160.7655 14.9 24
  179.7717 49 80
  203.6959 25.4 41
  207.5705 12 19
  241.2184 36.2 59
  275.6095 45 74
  278.7663 23.4 38
  335.8821 18.3 30
  361.3457 132.1 217
  413.4942 166 273
  413.5402 21 34
  422.263 16 26
  467.2061 24.2 39
  559.9886 34 56
  575.9773 106.9 176
  618.6374 45.9 75
  619.4268 33 54
  630.8214 23.8 39
  633.2614 17.8 29
  736.9401 24 39
  877.6069 33.1 54
  920.5 21.6 35
  1072.4639 27 44
  1108.3722 16 26
  1167.005 73.8 121
  1241.679 111.9 184
  1307.8985 606.3 999
//