ACCESSION: MSBNK-Chubu_Univ-UT002207
RECORD_TITLE: Phosphatidylglyceride 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.40; Exp: 2
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 19.52 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: splash10-0019-0021120910-88f3e9fab196f2ed1603
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.10 2 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
283.10 2 [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31-
327.10 1 [fa(22:6)-H]- 327.2324052393 -404 C22H31O2-
493.15 1 [lyso_PG(18:0,-)-H2O]- 493.2930299634 -289 C24H46O8P-
511.06 2 [lyso_PG(-,22:6)-CO2]- 511.2824652771 -434 C27H44O7P-
511.06 2 [lyso_PG(18:0,-)]- 511.3035946497 -475 C24H48O9P-
555.01 1 [lyso_PG(-,22:6)]- 555.2722945213 -471 C28H44O9P-
821.31 1 [PG(18:0,22:6)-H]- 821.5332602348 -271 C46H78O10P-
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
235.10 7.7 3
240.75 6.0 2
242.98 17.4 6
255.46 6.5 2
259.17 23.1 8
259.99 9.0 3
269.16 21.4 7
270.25 11.9 4
278.87 10.1 3
283.10 1466.3 505
284.08 167.8 58
285.02 6.6 2
303.14 17.6 6
315.11 5.4 2
315.72 7.1 2
327.10 949.5 327
328.09 134.4 46
328.97 8.2 3
331.12 4.9 2
385.60 7.7 3
405.23 96.2 33
406.01 24.3 8
418.98 117.8 41
419.78 39.2 13
423.22 18.5 6
437.22 7.7 3
462.86 113.2 39
479.28 9.0 3
480.98 8.0 3
493.15 187.8 65
507.14 15.3 5
509.97 14.1 5
511.06 427.2 147
512.02 94.1 32
522.31 22.2 8
523.79 10.0 3
536.90 26.9 9
538.02 18.9 7
539.02 171.5 59
540.13 537.0 185
541.13 173.5 60
541.89 39.8 14
555.01 6.0 2
563.31 48.2 17
564.25 38.7 13
565.21 9.4 3
566.53 28.4 10
567.57 29.2 10
716.07 27.6 9
733.02 753.1 259
734.12 280.1 96
734.74 6.3 2
735.34 8.8 3
738.13 2902.7 999
739.18 1204.1 414
740.23 7.7 3
746.05 98.5 34
764.02 14.3 5
767.99 25.8 9
768.82 14.2 5
769.99 20.4 7
801.60 9.0 3
802.55 4.3 1
804.71 31.0 11
819.73 25.0 9
820.37 720.8 248
821.31 54.0 19
//
