ACCESSION: MSBNK-Chubu_Univ-UT001716
RECORD_TITLE: Phosphatidylserine 18:0-22:4; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 29.93; Exp: 1
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$NAME: Phosphatidylserine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C47H84NO9P
CH$EXACT_MASS: 837.58837
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(OCC(C(C)=O)N)(O)=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)=O
CH$IUPAC: InChI=1S/C47H84NO9P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-47(51)57-44(41-55-58(52,53)56-42-45(48)43(3)49)40-54-46(50)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h18,20,22-23,27,29,33,35,44-45H,4-17,19,21,24-26,28,30-32,34,36-42,48H2,1-3H3,(H,52,53)/b20-18-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY
SOVMQSWEKIZELI-GYXFVHHFSA-N
SP$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 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 29.86 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$FOCUSED_ION: PRECURSOR_M/Z 838.56/751.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00lr-0041900000-54902c0e3bca5c1da0cc
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.04 1 [fa(18:0)-H]- 283.2637053677 -789 C18H35O2-
287.29 1 [fa(22:4)-H-CO2]- 287.2738761235 56 C21H35-
331.13 1 [fa(22:4)-H]- 331.2637053677 -403 C22H35O2-
419.08 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -419 C21H40O6P-
437.05 1 [lyso_PS(18:0,-)]- 437.2668152129 -495 C21H42O7P-
466.96 1 [lyso_PS(-,22:4)-H2O]- 467.2562505266 -633 C25H40O6P-
485.07 1 [lyso_PS(-,22:4)]- 485.2668152129 -405 C25H42O7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
265.14 5.2 2
283.04 2080.6 979
283.72 18.6 9
285.24 12.1 6
287.29 10.3 5
331.13 715.6 337
331.84 3.2 2
419.08 2122.8 999
420.99 13.7 6
437.05 1015.7 478
437.99 13.1 6
464.70 19.3 9
465.82 5.9 3
466.96 576.3 271
485.07 62.1 29
//
