ACCESSION: MSBNK-Antwerp_Univ-METOX_N101727_9CB7
RECORD_TITLE: CL 15_0_15_0_15_0_16_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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 125-1601
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.290 min
AC$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 23885
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$SPLASH: splash10-0a4i-0219000001-e013d518d522b3c16a60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.9455 C4OP2- 1 125.943 20.1
  129.2653 CH37O5- 1 129.2646 5.2
  153.5462 H73O5- 1 153.5463 -0.92
  182.2688 C4H38O6- 2 182.2674 7.9
  236.7699 C3H106O2P2- 2 236.7674 10.57
  255.2833 C14H40OP- 5 255.2822 4.01
  259.7298 C4H100O5P- 4 259.7314 -5.98
  261.4405 C3H67O6P2- 5 261.4418 -5.21
  282.0696 C20H10O2- 7 282.0686 3.55
  282.3074 C16H43OP- 6 282.3057 5.99
  314.9306 CH126O11- 9 314.9306 0.07
  321.6511 C3H95O8P2- 7 321.6508 1.03
  341.7541 C19H97O- 6 341.7545 -1.13
  368.4315 CH69O16P- 11 368.4329 -3.8
  375.5743 H89O14P2- 10 375.5733 2.54
  394.1712 C24H27O3P- 11 394.1703 2.27
  457.1803 C32H25O3- 14 457.1809 -1.36
  507.4029 C24H60O8P- 13 507.4031 -0.35
  518.1101 C42H14- 16 518.1101 -0.04
  551.8758 C17H125O10P2- 17 551.8753 0.82
  553.7388 C20H107O9P2- 15 553.7396 -1.39
  603.23 C38H36O5P- 18 603.2306 -0.93
  736.8172 C47H109O2P- 21 736.8171 0.12
  741.0215 C35H19O15P2- 23 741.0205 1.35
  760.0626 C39H21O15P- 22 760.0624 0.29
  807.2049 C40H40O16P- 25 807.2059 -1.33
  905.0093 C67H5O6- 29 905.0092 0.12
  918.774 C53H106O11- 27 918.7741 -0.06
  941.8841 C69H113- 31 941.8848 -0.68
  942.009 C70H7O4P- 27 942.0087 0.32
  1003.7757 C67H103O6- 26 1003.776 -0.3
  1049.7358 C56H105O17- 21 1049.7357 0.12
  1059.5876 C61H89O11P2- 17 1059.5886 -0.95
  1152.5885 C66H90O13P2- 11 1152.5862 1.96
  1188.1387 C68H38O17P2- 1 1188.159 -17.07
  1307.8979 C70H133O17P2- 1 1307.9023 -3.37
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  125.9455 43.6 39
  129.2653 41.6 37
  153.5462 138 124
  182.2688 74.1 67
  236.7699 43 38
  255.2833 35.9 32
  259.7298 28 25
  261.4405 22 19
  282.0696 36 32
  282.3074 30 27
  314.9306 27 24
  321.6511 88.4 80
  341.7541 93.9 85
  368.4315 39.5 35
  375.5743 43 38
  394.1712 27.3 24
  457.1803 28 25
  507.4029 39 35
  518.1101 26 23
  551.8758 41 37
  553.7388 27.1 24
  603.23 26 23
  736.8172 59 53
  741.0215 30.2 27
  760.0626 26.4 23
  807.2049 21.9 19
  905.0093 34 30
  918.774 27.9 25
  941.8841 81.7 74
  942.009 97.9 88
  1003.7757 35.3 31
  1049.7358 45.3 41
  1059.5876 63.6 57
  1152.5885 23 20
  1188.1387 84.7 76
  1307.8979 1103.1 999
//