ACCESSION: MSBNK-Chubu_Univ-UT001487
RECORD_TITLE: Phosphatidylinositol 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.30; 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$NAME: Phosphatidylinositol 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C₄₅H₈₃O₁₃P
CH$EXACT_MASS: 862.55713
CH$SMILES: C(CCCCCCCCCCC)CC=CCCC(OC(COP(OC(C(O)1)C(O)C(O)C(O)C(O)1)(O)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O
CH$IUPAC: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,37,40-45,48-52H,3-26,31-36H2,1-2H3,(H,53,54)/b29-27-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY OEIRDSPUMTVTLZ-ZKCAXHNESA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 19.29 min (in paper: 19.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 861.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0010191000-38a4d3da33705d7c4515
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
  579.11 2 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -316 C27H48O11P-
  579.11 2 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -316 C27H48O11P-
  597.25 2 [lyso_PI(-,18:1)]- 597.3039885802 -89 C27H50O12P-
  597.25 2 [lyso_PI(18:1,-)]- 597.3039885802 -89 C27H50O12P-
  861.37 1 [PI(18:1,18:1)-H]- 861.5493042295 -207 C45H82O13P-
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  240.80 17.0 4
  252.87 4.3 1
  258.74 20.8 5
  281.06 816.3 197
  282.14 103.1 25
  296.90 139.9 34
  298.00 4.8 1
  299.91 26.2 6
  300.79 17.0 4
  309.25 17.0 4
  315.21 6.5 2
  390.66 14.9 4
  417.07 712.8 172
  417.96 134.0 32
  427.10 11.0 3
  435.02 38.9 9
  435.95 22.6 5
  463.33 7.1 2
  486.90 5.4 1
  523.15 26.0 6
  551.19 1079.0 261
  552.23 168.4 41
  579.11 4135.6 999
  580.17 985.3 238
  581.50 15.6 4
  582.82 15.0 4
  595.56 8.2 2
  597.25 189.3 46
  598.11 42.7 10
  605.23 17.6 4
  607.11 560.5 135
  608.20 201.1 49
  611.20 19.9 5
  624.38 9.9 2
  625.01 7.1 2
  656.25 18.9 5
  740.03 13.6 3
  742.37 14.2 3
  743.11 6.5 2
  757.48 11.5 3
  771.82 7.2 2
  773.42 31.3 8
  774.30 39.6 10
  775.41 26.3 6
  778.90 6.6 2
  780.25 18.5 4
  787.40 7.1 2
  800.74 24.9 6
  801.61 6.5 2
  813.95 17.6 4
  825.03 13.6 3
  830.37 8.2 2
  844.65 19.1 5
  861.37 153.8 37
//