ACCESSION: MSBNK-Chubu_Univ-UT001492
RECORD_TITLE: Phosphatidylinositol lyso 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.10; 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: 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$CHROMATOGRAPHY: RETENTION_TIME 2.13 min (in paper: 2.1 min)
AC$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$SPLASH: splash10-01q9-0095320000-6523fbb9b96757d6cf30
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.10 1 [fa(18:1)-H]- 281.2480553035 -525 C18H33O2-
  314.86 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -596 C9H16O10P-
  332.89 1 [lyso_PI(lyso,-)]- 333.0586729309 -505 C9H18O11P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  222.14 9.6 52
  222.91 15.1 81
  240.87 36.4 196
  281.10 186.0 999
  282.11 13.8 74
  299.25 6.2 33
  307.68 5.1 27
  314.86 136.8 735
  332.89 7.9 42
  417.17 53.9 289
  418.10 7.9 42
  421.17 15.4 83
  427.41 13.0 70
  454.77 5.7 31
  483.09 7.9 42
  507.11 4.5 24
  515.11 20.3 109
  523.15 23.6 127
  525.74 8.5 46
  560.99 11.3 61
  603.47 12.4 67
//