ACCESSION: MSBNK-Antwerp_Univ-METOX_N101627_9CB7
RECORD_TITLE: CL 14_1_22_1_22_1_22_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 1016

CH$NAME: CL 14_1_22_1_22_1_22_1
CH$NAME: 1`-[1,2-di-(13Z-docosenoyl)-sn-glycero-3-phospho],3`-[1-(13Z-docosenoyl),2-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-rac-glycerol
CH$NAME: [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[[3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-docos-13-enoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈₉H₁₆₆O₁₇P₂
CH$EXACT_MASS: 1569.1600
CH$SMILES: P(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(O)=O)=O
CH$IUPAC: InChI=1S/C89H166O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-47-50-54-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-53-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-49-46-43-40-37-34-31-27-23-19-15-11-7-3)80-100-87(92)74-70-66-62-58-55-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2/h20,24,32-37,83-85,90H,5-19,21-23,25-31,38-82H2,1-4H3,(H,95,96)(H,97,98)/b24-20-,35-32-,36-33-,37-34-/t83?,84-,85-/m1/s1
CH$LINK: LIPIDMAPS LMGP12010005
CH$LINK: PUBCHEM CID:9547188
CH$LINK: INCHIKEY GFRCOIQJEYHQID-VIPLGEKESA-N
CH$LINK: CHEMSPIDER 7826131

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1606
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.338 min
AC$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 1568.1528
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30973
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$SPLASH: splash10-0gdi-0041091040-6fb1046373953894036b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.7238 H96O6- 2 192.7212 13.16
  203.5984 C5H79O4- 2 203.5984 0.29
  207.4348 C7H60O2P- 3 207.4336 5.62
  215.2291 C3H35O9- 4 215.2287 1.87
  256.1027 C16H17OP- 7 256.1023 1.85
  256.1631 H34O10P2- 7 256.1633 -0.5
  277.7605 C15H97- 5 277.7596 3.18
  369.562 C22H73O2- 10 369.5616 1.09
  386.218 C12H163OP2- 17 386.2185 -1.19
  386.9422 C4H131O11P- 16 386.9435 -3.35
  392.9441 C18H2O9P- 16 392.9442 -0.31
  401.7175 C23H93O2- 12 401.7181 -1.57
  486.9135 C22O12P- 20 486.9133 0.45
  491.1776 C21H31O13- 26 491.177 1.16
  502.4122 C11H67O17P- 14 502.4121 0.13
  553.0253 C29H15O8P2- 31 553.0248 0.97
  572.9156 C10H134O16P2- 23 572.9153 0.65
  651.9915 C35H8O14- 38 651.992 -0.65
  825.6105 C58H82OP- 24 825.6109 -0.5
  851.4013 C50H59O12- 25 851.4012 0.09
  928.1363 C66H26O3P2- 52 928.1363 0.04
  1088.5267 C60H81O16P- 32 1088.5268 -0.11
  1151.5362 C72H81O9P2- 32 1151.5361 0.1
  1208.3508 C69H62O16P2- 24 1208.3519 -0.87
  1321.5041 C88H74O10P- 19 1321.5025 1.23
  1397.3038 C88H55O14P2- 6 1397.3073 -2.44
  1504.1264 C84H161O17P2- 6 1504.1215 3.3
  1565.1616 C89H162O17P2- 1 1565.1293 20.67
  1568.1564 C89H165O17P2- 1 1568.1528 2.31
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  192.7238 26 59
  203.5984 12 27
  207.4348 12 27
  215.2291 54.6 124
  256.1027 42.9 97
  256.1631 58.4 132
  277.7605 60.3 136
  369.562 28.5 64
  386.218 17.3 39
  386.9422 12 27
  392.9441 21.2 48
  401.7175 12 27
  486.9135 12 27
  491.1776 26.9 61
  502.4122 91.6 207
  553.0253 26.6 60
  572.9156 36.6 83
  651.9915 75.1 170
  825.6105 102.6 232
  851.4013 200.2 454
  928.1363 58 131
  1088.5267 60 136
  1151.5362 43.6 98
  1208.3508 86.6 196
  1321.5041 40.2 91
  1397.3038 18.5 41
  1504.1264 37.3 84
  1565.1616 23.2 52
  1568.1564 440 999
//