ACCESSION: MSBNK-Chubu_Univ-UT003173
RECORD_TITLE: Phosphatidylserine 18:1-18:1; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 21.32; Exp: 3
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$NAME: Phosphatidylserine 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₃H₈₀NO₉P
CH$EXACT_MASS: 785.55707
CH$SMILES: C(CCCC=CCCC(OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(N)C(C)=O)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C43H80NO9P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)50-36-40(37-51-54(48,49)52-38-41(44)39(3)45)53-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-31,40-41H,4-27,32-38,44H2,1-3H3,(H,48,49)/b30-28-,31-29-
CH$LINK: INCHIKEY BXLSNQCWUIWATA-BRMDCIMDSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.51 min (in paper: 21.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 786.53/699.13
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0159-0050900000-4f23c57e411dc2f4688a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  416.96 2 [lyso_PS(-,18:1)-H2O]- 417.2406004624 -672 C21H38O6P-
  416.96 2 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -672 C21H38O6P-
  435.13 2 [lyso_PS(-,18:1)]- 435.2511651487 -277 C21H40O7P-
  435.13 2 [lyso_PS(18:1,-)]- 435.2511651487 -277 C21H40O7P-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  281.11 4986.1 928
  392.87 9.3 2
  416.96 5367.4 999
  417.59 16.8 3
  435.13 2368.1 441
  436.04 4.1 1
  444.56 12.7 2
//