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MassBank Record: MSBNK-Chubu_Univ-UT002964

Phosphatidylserine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.93; Exp: 3

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

ACCESSION: MSBNK-Chubu_Univ-UT002964
RECORD_TITLE: Phosphatidylserine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.93; Exp: 3
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$NAME: Phosphatidylserine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H82NO10P
CH$EXACT_MASS: 839.56763
CH$SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O
CH$IUPAC: InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY IKWBXMMMFROIHT-BPSDUUPOSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 30.42 min (in paper: 29.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 838.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0000100900-adaeff17ff92705036e5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2-
  331.20 1 [fa(22:4)-H]- 331.2637053677 -191 C22H35O2-
  419.10 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -372 C21H40O6P-
  437.04 1 [lyso_PS(18:0,-)]- 437.2668152129 -518 C21H42O7P-
  467.02 1 [lyso_PS(-,22:4)-H2O]- 467.2562505266 -505 C25H40O6P-
  485.01 1 [lyso_PS(-,22:4)]- 485.2668152129 -528 C25H42O7P-
  820.44 1 [PS(18:0,22:4)-H-H2O]- 820.54924465 -132 C46H79NO9P-
  838.50 1 [PS(18:0,22:4)-H]- 838.5598093363 -70 C46H81NO10P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  240.97 19.8 2
  283.20 479.3 44
  284.15 40.9 4
  298.96 8.7 1
  331.20 190.3 17
  419.10 1084.5 99
  420.16 105.1 10
  421.33 5.9 1
  437.04 312.5 29
  438.13 42.9 4
  447.89 3.1 1
  467.02 371.7 34
  468.08 28.0 3
  485.01 42.2 4
  525.11 10.7 1
  553.06 93.9 9
  554.16 330.1 30
  555.22 49.0 4
  572.17 9.0 1
  581.12 129.2 12
  582.11 175.4 16
  583.12 33.2 3
  609.17 27.7 3
  722.90 13.5 1
  730.90 7.9 1
  749.40 5.4 1
  751.04 10914.8 999
  752.12 1154.4 106
  754.14 5.9 1
  778.16 10.2 1
  820.44 8.3 1
  838.50 16.8 2
//

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