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MassBank Record: MSBNK-Chubu_Univ-UT001500

Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.52; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001500
RECORD_TITLE: Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.52; Exp: 1
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$NAME: Phosphatidylserine 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H80NO10P
CH$EXACT_MASS: 837.55198
CH$SMILES: C(CC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O)=CCC=CCC=CCCCCC
CH$IUPAC: InChI=1S/C46H80NO10P/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/h11,13,17,19,21-22,26,28,32,34,42-43H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY KMPUODCMAGXMDR-WZARRQHISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 27.46 min (in paper: 27.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 836.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0002-0000100900-3ef683410eb1a0d3eb0e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.22 1 [fa(18:0)-H]- 283.2637053677 -153 C18H35O2-
  419.14 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -276 C21H40O6P-
  437.00 1 [lyso_PS(18:0,-)]- 437.2668152129 -609 C21H42O7P-
  464.98 1 [lyso_PS(-,22:5)-H2O]- 465.2406004624 -559 C25H38O6P-
  818.24 1 [PS(18:0,22:5)-H-H2O]- 818.5335945858 -358 C46H77NO9P-
  836.30 1 [PS(18:0,22:5)-H]- 836.5441592721 -291 C46H79NO10P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  241.02 8.6 4
  283.22 116.5 51
  284.13 90.0 40
  284.91 10.8 5
  327.15 5.3 2
  328.91 6.9 3
  330.14 9.7 4
  391.04 6.9 3
  419.14 365.9 161
  420.03 9.6 4
  437.00 84.2 37
  463.96 26.5 12
  464.98 82.5 36
  524.20 29.6 13
  552.09 5.2 2
  593.21 11.4 5
  598.48 7.5 3
  717.10 22.1 10
  718.58 7.5 3
  721.65 6.5 3
  732.39 31.3 14
  747.28 36.0 16
  749.09 2273.4 999
  750.20 322.9 142
  751.44 18.7 8
  753.97 21.1 9
  762.13 9.8 4
  767.05 13.0 6
  818.24 12.6 6
  836.30 192.3 85
//

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