ACCESSION: MSBNK-Chubu_Univ-UT001467
RECORD_TITLE: Phosphatidylglyceride 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.40; Exp: 1
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 19.39 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-0021030910-7cf8fbe26640a5597d83
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.14 2 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
283.14 2 [fa(22:6)-H-CO2]- 283.2425759951 -361 C21H31-
327.12 1 [fa(22:6)-H]- 327.2324052393 -343 C22H31O2-
493.01 1 [lyso_PG(18:0,-)-H2O]- 493.2930299634 -573 C24H46O8P-
511.17 2 [lyso_PG(-,22:6)-CO2]- 511.2824652771 -219 C27H44O7P-
511.17 2 [lyso_PG(18:0,-)]- 511.3035946497 -260 C24H48O9P-
537.20 1 [lyso_PG(-,22:6)-H2O]- 537.261729835 -114 C28H42O8P-
555.08 1 [lyso_PG(-,22:6)]- 555.2722945213 -345 C28H44O9P-
777.53 1 [PG(18:0,22:6)-H-CO2]- 777.5434309906 -16 C45H78O8P-
821.35 1 [PG(18:0,22:6)-H]- 821.5332602348 -222 C46H78O10P-
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
241.04 26.9 8
242.71 6.0 2
249.33 22.9 7
256.96 15.3 5
258.01 16.7 5
258.91 19.5 6
269.16 27.4 9
283.14 1415.1 441
284.18 162.7 51
298.85 9.4 3
303.07 45.4 14
304.46 9.3 3
309.30 6.4 2
315.11 57.9 18
315.98 13.3 4
317.07 6.5 2
327.12 948.3 296
328.23 152.9 48
329.96 6.5 2
342.23 14.4 4
391.38 8.8 3
405.08 65.4 20
405.99 24.6 8
410.75 8.1 3
416.98 22.9 7
419.05 117.7 37
420.12 7.1 2
422.99 42.6 13
462.94 115.9 36
463.80 33.2 10
471.08 5.6 2
481.52 8.8 3
493.01 97.0 30
493.92 22.4 7
509.88 34.3 11
511.17 400.5 125
512.13 95.3 30
522.04 14.8 5
527.33 8.8 3
534.03 18.0 6
537.20 32.7 10
538.01 10.5 3
539.41 434.2 135
540.18 553.2 173
541.30 345.3 108
542.22 63.1 20
555.08 45.3 14
558.16 16.1 5
563.56 30.8 10
564.27 18.3 6
565.17 13.1 4
565.99 32.8 10
567.22 15.0 5
568.24 35.3 11
580.72 8.2 3
716.12 13.6 4
716.79 25.7 8
733.07 466.3 145
734.11 439.7 137
735.14 71.3 22
738.09 3203.1 999
739.11 1880.8 587
740.18 29.7 9
744.27 6.0 2
745.36 27.7 9
746.28 16.4 5
746.93 33.2 10
747.74 6.7 2
762.85 7.7 2
768.24 67.3 21
769.53 27.5 9
770.49 13.3 4
775.32 14.5 5
777.53 28.6 9
802.96 6.0 2
820.27 1060.6 331
821.35 148.1 46
//
