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MassBank Record: MSBNK-Chubu_Univ-UT001717

Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 27.52; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001717
RECORD_TITLE: Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 27.52; 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$NAME: Phosphatidylserine 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C47H82NO9P
CH$EXACT_MASS: 835.57272
CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(OCC(C(C)=O)N)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)=O
CH$IUPAC: InChI=1S/C47H82NO9P/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/h12,14,18,20,22-23,27,29,33,35,44-45H,4-11,13,15-17,19,21,24-26,28,30-32,34,36-42,48H2,1-3H3,(H,52,53)/b14-12-,20-18-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY RHQJYPZQANBWKL-QYPJFMAQSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 27.47 min (in paper: 27.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 836.54/749.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0159-0030900000-edcfde10b034d6222872
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.09 1 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2-
  285.30 1 [fa(22:5)-H-CO2]- 285.2582260593 146 C21H33-
  329.12 1 [fa(22:5)-H]- 329.2480553035 -388 C22H33O2-
  418.96 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -706 C21H40O6P-
  437.29 1 [lyso_PS(18:0,-)]- 437.2668152129 53 C21H42O7P-
  465.05 1 [lyso_PS(-,22:5)-H2O]- 465.2406004624 -409 C25H38O6P-
  483.03 1 [lyso_PS(-,22:5)]- 483.2511651487 -457 C25H40O7P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  283.09 325.0 611
  284.10 54.4 102
  285.30 46.8 88
  328.38 13.1 25
  329.12 59.4 112
  417.03 15.8 30
  418.96 531.1 999
  420.09 88.5 166
  421.16 44.7 84
  437.29 216.3 407
  438.29 27.5 52
  438.90 6.5 12
  462.89 15.3 29
  464.03 14.7 28
  465.05 74.1 139
  483.03 29.8 56
//

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