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MassBank Record: MSBNK-Chubu_Univ-UT002230

Phosphatidylinositol lyso 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.99; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002230
RECORD_TITLE: Phosphatidylinositol lyso 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.99; 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

CH$NAME: Phosphatidylinositol lyso 18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols
CH$FORMULA: C27H53O12P
CH$EXACT_MASS: 600.32746
CH$SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C27H53O12P/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/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1
CH$LINK: CAS 106248-37-7
CH$LINK: INCHIKEY AGVRWBBFKKEVAX-WAPMBQLLSA-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$CHROMATOGRAPHY: RETENTION_TIME 2.96 min (in paper: 3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 599.32
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00lr-0092300000-c0632470168361b2f344
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2-
  314.96 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -279 C9H16O10P-
  332.80 1 [lyso_PI(lyso,-)]- 333.0586729309 -776 C9H18O11P-
  599.19 1 [PI(lyso,18:0)-H]- 599.3196386444 -215 C27H52O12P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  222.94 61.5 20
  234.89 4.9 2
  240.84 1043.4 346
  241.95 6.4 2
  258.78 7.2 2
  283.16 3011.4 999
  284.15 237.2 79
  314.96 1265.8 420
  316.14 27.3 9
  332.80 42.4 14
  418.94 1732.8 575
  419.97 158.8 53
  423.03 8.9 3
  436.52 9.5 3
  437.49 6.9 2
  471.20 11.7 4
  483.77 4.9 2
  523.83 4.3 1
  538.93 4.3 1
  599.19 21.4 7
//

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