ACCESSION: MSBNK-Chubu_Univ-UT001991
RECORD_TITLE: Phosphatidylserine 18:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 36.79; 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$NAME: Phosphatidylserine 18:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₂H₈₀NO₁₀P
CH$EXACT_MASS: 789.55198
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O
CH$IUPAC: InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(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)/b30-28-
CH$LINK: INCHIKEY GPSKZJNTROFFOC-HYOGKJQXSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 36.61 min (in paper: 36.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 788.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0000100900-5376ceaf9cfc49285aa8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.02 1 [fa(18:1)-H]- 281.2480553035 -810 C18H33O2-
  283.05 1 [fa(18:0)-H]- 283.2637053677 -753 C18H35O2-
  417.09 1 [lyso_PS(-,18:1)-H2O]- 417.2406004624 -360 C21H38O6P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  281.02 6.4 13
  281.67 18.2 37
  283.05 35.8 72
  417.09 10.9 22
  417.95 22.4 45
  418.81 74.7 150
  419.88 12.8 26
  436.94 19.0 38
  611.67 11.9 24
  680.79 9.1 18
  701.14 496.0 999
  702.25 140.6 283
//