ACCESSION: MSBNK-Chubu_Univ-UT002935
RECORD_TITLE: Phosphatidylglyceride 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.40; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylglyceride 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C46H79O10P
CH$EXACT_MASS: 822.54109
CH$SMILES: C(CCCCCCCCCCCC)CCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O
CH$IUPAC: InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
CLQKBJHAUYGCOB-HSBBONCLSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: brain
AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.44 min (in paper: 19.4 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
MS$FOCUSED_ION: PRECURSOR_M/Z 821.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0011020900-9eb43daac49e515d7807
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.18 2 [fa(18:0)-H]- 283.2637053677 -295 C18H35O2-
283.18 2 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31-
326.99 1 [fa(22:6)-H]- 327.2324052393 -740 C22H31O2-
493.17 1 [lyso_PG(18:0,-)-H2O]- 493.2930299634 -248 C24H46O8P-
511.14 2 [lyso_PG(-,22:6)-CO2]- 511.2824652771 -278 C27H44O7P-
511.14 2 [lyso_PG(18:0,-)]- 511.3035946497 -319 C24H48O9P-
537.38 1 [lyso_PG(-,22:6)-H2O]- 537.261729835 220 C28H42O8P-
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
240.86 19.9 4
248.97 14.8 3
255.13 16.5 4
255.91 3.5 1
256.74 38.0 9
269.30 50.0 11
281.44 6.9 2
283.18 1384.6 312
284.12 156.8 35
299.16 24.0 5
299.93 13.6 3
303.18 138.2 31
304.12 18.8 4
306.12 7.4 2
308.97 7.5 2
315.09 26.1 6
326.99 959.5 216
327.99 107.6 24
328.61 7.7 2
331.33 12.1 3
334.24 17.9 4
384.99 21.0 5
391.10 11.4 3
401.12 19.3 4
403.31 20.7 5
405.20 58.9 13
406.02 11.4 3
406.77 27.8 6
418.99 63.5 14
420.00 14.9 3
420.60 18.2 4
423.00 45.1 10
434.91 14.6 3
436.78 18.7 4
452.24 15.5 3
462.88 38.2 9
464.31 13.1 3
482.93 9.1 2
485.08 4.8 1
493.17 74.7 17
494.09 11.4 3
500.00 17.1 4
509.96 56.6 13
511.14 504.0 114
512.18 60.4 14
522.08 9.1 2
534.46 3.5 1
537.38 70.4 16
538.22 47.1 11
539.12 280.0 63
540.17 580.7 131
541.25 260.1 59
542.07 13.8 3
555.89 11.4 3
563.07 6.4 1
563.86 7.5 2
565.35 25.0 6
567.07 8.6 2
567.90 5.7 1
581.21 10.8 2
619.28 4.6 1
674.39 10.9 2
689.86 5.2 1
691.61 16.0 4
713.71 17.6 4
716.26 19.9 4
718.41 8.0 2
719.13 43.1 10
722.68 23.7 5
732.98 635.0 143
734.17 305.3 69
735.20 17.2 4
738.08 4432.3 999
739.12 2156.0 486
740.23 11.9 3
742.77 9.8 2
746.24 34.0 8
747.21 6.3 1
762.28 8.6 2
767.64 10.8 2
768.29 22.2 5
769.07 7.5 2
770.14 24.9 6
771.14 14.8 3
774.52 17.1 4
782.40 5.7 1
802.57 25.0 6
804.23 24.8 6
818.10 21.6 5
820.37 704.5 159
821.16 11.6 3
822.39 24.5 6
//
