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MassBank Record: MSBNK-Chubu_Univ-UT002456

Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 27.52; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002456
RECORD_TITLE: Phosphatidylserine 18:0-22:5; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 27.52; Exp: 2
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$CHROMATOGRAPHY: RETENTION_TIME 27.80 min (in paper: 27.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 836.54/749.04
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00lr-0061900000-8668a79a645c8b065204
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2-
  329.15 1 [fa(22:5)-H]- 329.2480553035 -297 C22H33O2-
  419.06 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -467 C21H40O6P-
  437.15 1 [lyso_PS(18:0,-)]- 437.2668152129 -266 C21H42O7P-
  439.27 1 [lyso_PS(-,22:5)-CO2]- 439.2613359045 20 C24H40O5P-
  465.12 1 [lyso_PS(-,22:5)-H2O]- 465.2406004624 -258 C25H38O6P-
  483.15 1 [lyso_PS(-,22:5)]- 483.2511651487 -208 C25H40O7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  283.16 630.7 999
  284.24 47.6 75
  284.93 14.0 22
  309.14 7.2 11
  328.14 5.0 8
  329.15 93.6 148
  416.99 18.1 29
  419.06 494.4 783
  420.01 64.8 103
  421.09 8.4 13
  437.15 152.3 241
  438.05 14.8 23
  439.27 29.3 46
  445.37 5.3 8
  462.89 19.7 31
  464.20 46.0 73
  465.12 59.5 94
  481.33 10.1 16
  483.15 25.7 41
//

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