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MassBank Record: MSBNK-Chubu_Univ-UT001712

Phosphatidylserine 18:0-20:1 / 18:1-20:0; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 43.92; Exp: 1

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001712
RECORD_TITLE: Phosphatidylserine 18:0-20:1 / 18:1-20:0; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 43.92; 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$NAME: Phosphatidylserine 18:0-20:1 / 18:1-20:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C88H168N2O20P2
CH$EXACT_MASS: 1635.16657
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CC/C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C44H84NO10P/c2*1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51);29,31,40-41H,3-28,30,32-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30-;31-29-
CH$LINK: INCHIKEY WMLWTLZCOCSYKV-LDZJKDEISA-N
CH$LINK: PUBCHEM CID:134776357
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$CHROMATOGRAPHY: RETENTION_TIME 44.01 min (in paper: 43.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 816.58/729.13
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00lr-0053900000-0d7d6ea707c74d6b45b8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.13 1 [fa(18:1)-H]- 281.2480553035 -419 C18H33O2-
  283.21 1 [fa(18:0)-H]- 283.2637053677 -189 C18H35O2-
  309.11 1 [fa(20:1)-H]- 309.2793554319 -547 C20H37O2-
  311.18 1 [fa(20:0)-H]- 311.2950054961 -368 C20H39O2-
  417.21 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -72 C21H38O6P-
  419.07 2 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -530 C22H44O5P-
  419.07 2 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -443 C21H40O6P-
  435.07 1 [lyso_PS(18:1,-)]- 435.2511651487 -415 C21H40O7P-
  437.04 1 [lyso_PS(18:0,-)]- 437.2668152129 -518 C21H42O7P-
  445.06 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -475 C23H42O6P-
  447.16 1 [lyso_PS(-,20:0)-H2O]- 447.287550655 -284 C23H44O6P-
  462.99 1 [lyso_PS(-,20:1)]- 463.2824652771 -630 C23H44O7P-
  465.20 1 [lyso_PS(-,20:0)]- 465.2981153413 -210 C23H46O7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  281.13 54.3 60
  283.21 911.5 999
  309.11 396.2 434
  311.18 161.4 177
  417.21 33.4 37
  419.07 784.4 860
  419.94 25.7 28
  435.07 10.8 12
  437.04 285.1 312
  445.06 244.5 268
  447.16 186.6 205
  462.99 11.9 13
  465.20 60.7 67
//

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