ACCESSION: MSBNK-Antwerp_Univ-METOX_N101728_9C9C
RECORD_TITLE: CL 15_0_15_0_15_0_16_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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1565
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.282 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 46505
MS$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$SPLASH: splash10-0ar0-1319005100-37554f92357bb978d7d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0051 C5HO- 1 77.0033 24.13
110.0447 C3H12P2- 1 110.042 24.34
143.5994 H79O4- 1 143.5984 7
147.7604 H99O3- 1 147.76 2.86
154.2479 C6H34O3- 1 154.2513 -22.1
167.1253 H24O7P- 2 167.1265 -6.98
173.069 C4H13O7- 3 173.0667 13.4
176.91 C5H116- 1 176.9083 9.74
227.845 C3H111O5- 3 227.8437 5.86
241.2149 C8H34O5P- 5 241.2149 0.06
241.2504 C9H38O4P- 3 241.2513 -3.93
241.2875 C10H42O3P- 3 241.2877 -0.98
241.5185 C2H74O7P- 2 241.5178 3.23
314.4435 C6H68O7P2- 7 314.4446 -3.53
315.4063 C15H55O5- 8 315.4055 2.66
315.4569 C20H59O- 6 315.4571 -0.69
315.4809 C3H72O11P- 7 315.4818 -2.76
318.7175 C16H95P- 6 318.7177 -0.56
332.3844 C11H57O7P- 9 332.3847 -1.02
335.6773 C11H91O7- 7 335.677 0.68
340.5004 C23H64- 8 340.5014 -2.73
340.733 C15H96O4- 6 340.7314 4.8
374.766 C16H103O3P- 9 374.765 2.66
377.2088 C7H37O16- 12 377.2087 0.36
377.2859 C6H51O12P2- 9 377.2861 -0.55
378.1106 C22H18O6- 11 378.1109 -0.78
395.2194 C7H39O17- 12 395.2193 0.28
395.2575 C19H40O6P- 11 395.2568 1.67
404.4235 C25H56O3- 11 404.4235 0
407.6929 H105O15P2- 12 407.6934 -1.23
432.8215 C12H112O11- 11 432.821 1.11
495.2403 C29H35O7- 15 495.2388 3.06
538.8753 C16H123O12P- 18 538.8758 -0.89
575.4431 C21H67O16- 17 575.4435 -0.57
615.7911 C26H113O8P2- 17 615.7916 -0.92
619.4267 C33H65O6P2- 18 619.4262 0.88
619.5349 C36H77O3P2- 17 619.5353 -0.71
619.9464 C22H132O12P- 29 619.9462 0.3
621.3278 C33H49O11- 19 621.328 -0.32
628.5433 C41H72O4- 18 628.5436 -0.51
631.4379 C20H73O16P2- 18 631.4379 0.02
632.1552 C44H25O3P- 18 632.1547 0.87
632.4621 C24H74O13P2- 18 632.461 1.65
633.1567 C40H25O8- 18 633.1555 1.84
681.2754 C37H47O8P2- 19 681.2752 0.39
687.4604 C37H68O9P- 19 687.4606 -0.4
687.5741 C26H89O14P2- 21 687.5733 1.14
700.5319 C29H81O15P- 19 700.5319 -0.01
743.0303 C42H17O10P2- 21 743.0302 0.06
755.4136 C43H65O7P2- 21 755.4211 -9.98
755.4397 C50H59O6- 22 755.4317 10.54
756.9047 C31H130O12P2- 24 756.9043 0.51
789.2205 C55H34O4P- 23 789.22 0.55
806.5466 C46H79O9P- 23 806.5467 -0.19
825.5975 C61H77O- 24 825.598 -0.57
867.7156 C59H96O2P- 25 867.7153 0.26
880.8663 C57H118OP2- 25 880.8663 0
899.0266 C69H8O2P- 24 899.0267 -0.16
908.5989 C44H93O16P- 25 908.6207 -23.92
908.6408 C44H93O16P- 24 908.6207 22.2
908.7669 C59H106O2P2- 26 908.7674 -0.53
941.4393 C57H66O10P- 25 941.4399 -0.68
1026.09 C58H28O15P2- 16 1026.0909 -0.88
1061.1663 C70H29O12- 15 1061.1664 -0.14
1097.1115 C68H25O16- 8 1097.1148 -3.01
1102.3329 C66H55O14P- 13 1102.3335 -0.49
1125.7267 C68H101O13- 15 1125.7248 1.7
1165.5114 C68H78O15P- 7 1165.5084 2.61
1165.5921 C67H91O13P2- 9 1165.594 -1.65
1172.5037 C63H82O17P2- 9 1172.5033 0.36
1172.5646 C68H85O15P- 7 1172.5632 1.26
1298.8124 C70H124O17P2- 1 1298.8319 -14.99
1307.8992 C70H133O17P2- 1 1307.9023 -2.44
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
77.0051 131.1 185
110.0447 20.1 28
143.5994 63.4 89
147.7604 30 42
154.2479 74.1 104
167.1253 79 111
173.069 31.6 44
176.91 53.5 75
227.845 25.4 36
241.2149 165 233
241.2504 22.2 31
241.2875 13 18
241.5185 29 41
314.4435 31.1 44
315.4063 146.7 207
315.4569 17 24
315.4809 12 16
318.7175 13 18
332.3844 50.3 71
335.6773 68.4 96
340.5004 25 35
340.733 12 16
374.766 12.4 17
377.2088 259.1 366
377.2859 38.3 54
378.1106 26.8 37
395.2194 118.3 167
395.2575 17.8 25
404.4235 54.6 77
407.6929 48.2 68
432.8215 15.8 22
495.2403 14 19
538.8753 34.2 48
575.4431 19.6 27
615.7911 25.5 36
619.4267 340 481
619.5349 31.3 44
619.9464 40.1 56
621.3278 27.2 38
628.5433 48.9 69
631.4379 181 256
632.1552 44.5 63
632.4621 26.1 36
633.1567 54.8 77
681.2754 39.8 56
687.4604 94.2 133
687.5741 24.2 34
700.5319 70.2 99
743.0303 43.5 61
755.4136 66.2 93
755.4397 24.3 34
756.9047 33 46
789.2205 40.9 57
806.5466 19.2 27
825.5975 12 16
867.7156 13 18
880.8663 31.8 45
899.0266 18 25
908.5989 48 67
908.6408 13 18
908.7669 37.2 52
941.4393 36.1 51
1026.09 68.2 96
1061.1663 14 19
1097.1115 85.7 121
1102.3329 12 16
1125.7267 86 121
1165.5114 97.2 137
1165.5921 18.8 26
1172.5037 30.6 43
1172.5646 14.3 20
1298.8124 31.2 44
1307.8992 705.6 999
//
