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MassBank Record: MSBNK-Chubu_Univ-UT002954

Phosphatidylinositol 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.30; Exp: 3

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT002954
RECORD_TITLE: Phosphatidylinositol 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.30; 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$NAME: Phosphatidylinositol 18:1-18:1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 19.34 min (in paper: 19.3 min)
AC$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$SPLASH: splash10-004i-0010191000-d68f49c7fe49357f788c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  579.15 2 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -247 C27H48O11P-
  579.15 2 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -247 C27H48O11P-
  597.02 2 [lyso_PI(-,18:1)]- 597.3039885802 -474 C27H50O12P-
  597.02 2 [lyso_PI(18:1,-)]- 597.3039885802 -474 C27H50O12P-
  861.78 1 [PI(18:1,18:1)-H]- 861.5493042295 268 C45H82O13P-
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  240.86 42.0 7
  253.35 12.5 2
  258.91 22.7 4
  281.11 916.7 157
  282.12 207.7 36
  296.90 201.8 35
  297.96 29.0 5
  298.99 54.1 9
  299.88 33.6 6
  303.29 13.7 2
  331.92 7.5 1
  377.08 5.8 1
  410.94 5.2 1
  417.02 1093.3 187
  418.10 86.6 15
  427.13 13.9 2
  435.10 72.1 12
  445.20 8.1 1
  462.32 8.9 2
  491.88 13.4 2
  505.18 12.5 2
  508.32 8.9 2
  535.29 6.3 1
  541.24 13.9 2
  551.09 955.9 164
  551.99 285.0 49
  554.38 10.8 2
  577.14 9.7 2
  579.15 5839.9 999
  580.16 1466.7 251
  597.02 326.5 56
  598.16 42.5 7
  605.18 18.2 3
  607.13 671.3 115
  608.19 256.4 44
  620.28 8.0 1
  625.05 28.9 5
  626.39 9.3 2
  652.21 10.3 2
  656.06 11.3 2
  692.95 9.2 2
  698.14 6.9 1
  699.15 23.8 4
  762.77 12.6 2
  773.30 12.4 2
  774.04 43.0 7
  778.82 5.2 1
  780.15 22.3 4
  787.14 7.0 1
  796.82 8.3 1
  799.16 15.4 3
  801.28 13.2 2
  861.14 247.5 42
  861.78 18.6 3
//

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