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MassBank Record: MSBNK-Chubu_Univ-UT002229

Phosphatidylinositol lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002229
RECORD_TITLE: Phosphatidylinositol lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; 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$NAME: Phosphatidylinositol lyso 16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols
CH$FORMULA: C25H49O12P
CH$EXACT_MASS: 572.29616
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1
CH$IUPAC: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1
CH$LINK: CAS 106182-21-2
CH$LINK: INCHIKEY NUDRHGDMWNFXMD-PYXWJOJKSA-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$CHROMATOGRAPHY: RETENTION_TIME 2.16 min (in paper: 2.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 571.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4l-0094210000-12b030c94c20d1eaba24
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.04 1 [fa(16:0)-H]- 255.2324052393 -753 C16H31O2-
  314.81 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -755 C9H16O10P-
  527.23 1 [PI(lyso,16:0)-H-CO2]- 527.2985092718 -129 C24H48O10P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  240.90 130.1 443
  241.86 22.7 77
  255.04 293.1 999
  255.92 37.5 128
  312.96 5.0 17
  314.81 128.0 436
  355.11 13.3 45
  390.90 90.2 307
  428.95 38.5 131
  454.86 13.4 46
  481.39 30.9 105
  488.38 4.9 17
  489.80 21.2 72
  510.82 31.4 107
  512.54 5.5 19
  527.23 8.2 28
  538.96 9.8 33
  543.38 11.6 40
  556.58 11.1 38
//

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