ACCESSION: MSBNK-Chubu_Univ-UT002237
RECORD_TITLE: Phosphatidylserine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.93; 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$NAME: Phosphatidylserine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H82NO10P
CH$EXACT_MASS: 839.56763
CH$SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O
CH$IUPAC: InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
IKWBXMMMFROIHT-BPSDUUPOSA-N
SP$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 30.11 min (in paper: 29.9 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$FOCUSED_ION: PRECURSOR_M/Z 838.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0000110900-0fc3413d9c077d28f75d
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.22 1 [fa(18:0)-H]- 283.2637053677 -153 C18H35O2-
287.46 1 [fa(22:4)-H-CO2]- 287.2738761235 648 C21H35-
331.30 1 [fa(22:4)-H]- 331.2637053677 110 C22H35O2-
419.02 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -562 C21H40O6P-
437.22 1 [lyso_PS(18:0,-)]- 437.2668152129 -106 C21H42O7P-
466.96 1 [lyso_PS(-,22:4)-H2O]- 467.2562505266 -633 C25H40O6P-
838.38 1 [PS(18:0,22:4)-H]- 838.5598093363 -213 C46H81NO10P-
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
240.96 73.1 7
242.84 12.2 1
256.31 30.7 3
283.22 490.6 44
284.17 101.1 9
285.19 15.1 1
287.46 8.8 1
300.77 16.4 1
331.30 135.9 12
390.97 14.2 1
419.02 1384.1 125
420.04 106.5 10
421.05 4.9 1
437.22 290.0 26
466.96 507.9 46
468.15 42.4 4
484.94 23.1 2
504.67 11.4 1
506.08 11.1 1
553.21 248.6 23
554.16 441.0 40
555.16 154.3 14
571.16 8.9 1
581.06 208.0 19
582.19 416.5 38
583.15 172.5 16
599.12 14.8 1
600.22 13.0 1
641.42 6.0 1
726.42 23.5 2
730.56 18.5 2
744.38 6.0 1
748.73 21.5 2
751.11 11031.4 999
752.22 961.2 87
753.36 50.2 5
756.25 20.1 2
764.53 21.3 2
777.53 8.8 1
820.02 7.7 1
838.38 27.4 2
//
