MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Chubu_Univ-UT001246

Phosphatidylinositol lyso 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001246
RECORD_TITLE: Phosphatidylinositol lyso 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; 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

CH$NAME: Phosphatidylinositol lyso 18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols
CH$FORMULA: C27H51O12P
CH$EXACT_MASS: 598.31181
CH$SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1
CH$LINK: INCHIKEY OVHGUPNHWUHPOM-DBFVMBBUSA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 2.16 min (in paper: 2.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 597.30
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00lu-0091331000-15103cc1a19cc886c65b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.16 1 [fa(18:1)-H]- 281.2480553035 -312 C18H33O2-
  315.09 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 133 C9H16O10P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  240.75 58.5 736
  281.16 79.4 999
  282.30 17.9 225
  289.78 10.6 133
  315.09 12.4 156
  391.32 11.7 147
  417.05 54.4 684
  455.10 13.5 170
  505.38 10.0 126
  514.46 10.6 133
  523.19 9.5 120
  554.42 15.4 194
  565.18 6.6 83
  569.73 10.6 133
  598.92 7.8 98
  602.72 28.6 360
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo