ACCESSION: MSBNK-Chubu_Univ-UT002458
RECORD_TITLE: Phosphatidylserine 18:1-18:0 / 16:0-20:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 31.36; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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
COMMENT: PRECURSOR_TYPE [M-H]-/[M-Ser]-
CH$NAME: Phosphatidylserine 18:1-18:0 / 16:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C84H160N2O20P2
CH$EXACT_MASS: 1579.10397
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N.CCCCCCCCCCCCCCC/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
CH$IUPAC: InChI=1S/2C42H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,38-39H,3-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49);27,29,38-39H,3-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b30-28-;29-27-
CH$LINK: INCHIKEY
FEISPLZXBVWGKM-WYBPCXTMSA-N
CH$LINK: PUBCHEM
CID:134729152
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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.49 min (in paper: 31.4 min)
AC$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 788.54/701.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00lr-0060900000-4c827fbe68e23b800a70
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.16 1 [fa(16:0)-H]- 255.2324052393 -283 C16H31O2-
281.20 1 [fa(18:1)-H]- 281.2480553035 -170 C18H33O2-
283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
309.41 1 [fa(20:1)-H]- 309.2793554319 422 C20H37O2-
391.17 2 [lyso_PS(16:0,-)-H2O]- 391.2249503982 -139 C19H36O6P-
391.17 2 [lyso_PS(18:1,-)-CO2]- 391.2613359045 -232 C20H40O5P-
417.03 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -504 C21H38O6P-
419.07 2 [lyso_PS(-,18:0)-H2O]- 419.2562505266 -443 C21H40O6P-
419.07 2 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -530 C22H44O5P-
435.06 1 [lyso_PS(18:1,-)]- 435.2511651487 -438 C21H40O7P-
437.13 1 [lyso_PS(-,18:0)]- 437.2668152129 -312 C21H42O7P-
463.09 1 [lyso_PS(-,20:1)]- 463.2824652771 -414 C23H44O7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
255.16 17.9 2
279.21 11.1 1
281.20 3329.3 351
283.13 8343.7 879
283.75 21.7 2
309.41 16.6 2
391.17 27.4 3
417.03 2145.1 226
419.07 9486.6 999
419.68 54.0 6
435.06 302.3 32
437.13 3787.7 399
463.09 4.8 1
//
