ACCESSION: MSBNK-Chubu_Univ-UT001992
RECORD_TITLE: Phosphatidylserine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.22; 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$NAME: Phosphatidylserine 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C₄₂H₇₈NO₁₀P
CH$EXACT_MASS: 787.53633
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(OCC(N)C(O)=O)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C42H78NO10P/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/h22,24,28,30,38-39H,3-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b24-22-,30-28-
CH$LINK: INCHIKEY VMDCGUSYZOIAGZ-JSCMVKKRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 27.86 min (in paper: 28.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 786.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0002-0010209000-a403bfe76d14f49ed2a7
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.18 1 [fa(18:2)-H]- 279.2324052393 -187 C18H31O2-
  283.13 1 [fa(18:0)-H]- 283.2637053677 -471 C18H35O2-
  415.12 1 [lyso_PS(-,18:2)-H2O]- 415.2249503982 -252 C21H36O6P-
  419.03 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -539 C21H40O6P-
  437.17 1 [lyso_PS(18:0,-)]- 437.2668152129 -220 C21H42O7P-
  786.63 1 [PS(18:0,18:2)-H]- 786.5285092079 129 C42H77NO10P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  279.18 38.5 64
  283.13 22.3 37
  284.07 11.4 19
  296.70 26.6 45
  320.83 28.6 48
  349.23 23.9 40
  415.12 35.8 60
  419.03 97.7 163
  420.18 15.1 25
  433.99 13.9 23
  437.17 23.4 39
  463.80 6.8 11
  480.19 13.0 22
  503.50 16.3 27
  541.49 16.7 28
  681.80 6.3 11
  699.14 597.0 999
  699.99 143.1 239
  786.63 20.0 33
//