MassBank Record: MSBNK-Chubu_Univ-UT001246
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