ACCESSION: MSBNK-Chubu_Univ-UT001493
RECORD_TITLE: Phosphatidylinositol lyso 20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.67; 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$NAME: Phosphatidylinositol lyso 20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols
CH$FORMULA: C29H49O12P
CH$EXACT_MASS: 620.29616
CH$SMILES: C(C(OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C1O)=O)CC=CCC=CCC=CCC=CCCCCCC
CH$IUPAC: InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h7-8,10-11,13-14,16-17,22,24-30,32-36H,2-6,9,12,15,18-21H2,1H3,(H,37,38)/b8-7-,11-10-,14-13-,17-16-/t22?,24-,25-,26+,27-,28-,29-/m1/s1
CH$LINK: INCHIKEY
GCTCZDZDLCVEBR-BMBRPNNFSA-N
SP$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 1.66 min (in paper: 1.7 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$FOCUSED_ION: PRECURSOR_M/Z 619.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0w29-0039421000-d3fa37b90a0aa7361440
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.25 1 [fa(20:4)-H-CO2]- 259.2425759951 29 C19H31-
303.25 1 [fa(20:4)-H]- 303.2324052393 58 C20H31O2-
314.88 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -533 C9H16O10P-
332.98 1 [lyso_PI(lyso,-)]- 333.0586729309 -235 C9H18O11P-
601.11 1 [PI(lyso,20:4)-H-H2O]- 601.2777738297 -278 C29H46O11P-
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
205.15 16.9 107
222.74 17.5 111
239.14 6.2 39
240.81 60.8 386
259.25 11.1 70
260.30 9.3 59
303.25 157.4 999
304.10 9.5 60
314.88 152.4 967
332.98 13.5 86
390.91 10.0 63
408.95 9.0 57
436.82 14.6 93
438.81 83.2 528
439.75 7.3 46
445.40 23.1 147
476.77 14.6 93
478.11 4.5 29
482.80 10.0 63
494.62 9.5 60
531.51 3.9 25
546.96 22.3 142
555.67 5.6 36
558.87 10.5 67
574.95 20.0 127
582.78 9.5 60
587.02 10.1 64
589.88 6.7 43
601.11 20.8 132
604.60 21.4 136
//
