MassBank Record: MSBNK-Chubu_Univ-UT002956
ACCESSION: MSBNK-Chubu_Univ-UT002956
RECORD_TITLE: Phosphatidylinositol lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 2.19 min (in paper: 2.1 min)
AC$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$SPLASH: splash10-06r6-0097500000-aebcdb7f48d62ed97cb7
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
314.96 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -279 C9H16O10P-
332.89 1 [lyso_PI(lyso,-)]- 333.0586729309 -505 C9H18O11P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
222.96 5.9 28
240.91 87.7 423
241.85 16.7 80
255.10 207.3 999
256.26 25.5 123
314.96 108.8 524
315.87 5.9 28
332.89 39.1 188
391.17 133.4 643
409.29 17.3 83
428.97 117.4 566
460.95 23.6 114
484.15 21.4 103
490.25 22.3 107
497.00 3.7 18
499.43 14.9 72
510.97 5.9 28
527.65 8.3 40
552.32 6.7 32
557.40 4.3 21
//
system version 2.2.6-SNAPSHOT