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MassBank Record: MSBNK-Chubu_Univ-UT002227

Phosphatidylinositol 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.30; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002227
RECORD_TITLE: Phosphatidylinositol 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.30; Exp: 2
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$CHROMATOGRAPHY: RETENTION_TIME 19.42 min (in paper: 19.3 min)
AC$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$SPLASH: splash10-004i-0020191000-1c353a332f4771efbeb4
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2-
  553.17 2 [lyso_PI(-,18:1)-CO2]- 553.314159336 -260 C26H50O10P-
  553.17 2 [lyso_PI(18:1,-)-CO2]- 553.314159336 -260 C26H50O10P-
  579.12 2 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -298 C27H48O11P-
  579.12 2 [lyso_PI(18:1,-)-H2O]- 579.2934238939 -298 C27H48O11P-
  597.11 2 [lyso_PI(-,18:1)]- 597.3039885802 -324 C27H50O12P-
  597.11 2 [lyso_PI(18:1,-)]- 597.3039885802 -324 C27H50O12P-
  861.38 1 [PI(18:1,18:1)-H]- 861.5493042295 -196 C45H82O13P-
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  240.82 27.7 3
  257.05 8.3 1
  258.65 12.2 2
  269.09 12.6 2
  281.11 1997.4 247
  282.05 268.1 33
  296.87 259.5 32
  298.15 22.4 3
  299.09 97.5 12
  309.04 21.8 3
  310.07 13.1 2
  314.74 20.6 3
  315.45 20.9 3
  316.13 6.1 1
  376.09 6.6 1
  389.27 14.1 2
  414.25 8.9 1
  416.95 1232.0 152
  418.06 232.1 29
  421.49 6.6 1
  426.65 6.8 1
  435.07 35.6 4
  481.94 19.7 2
  492.94 14.1 2
  507.30 8.9 1
  523.28 9.0 1
  524.21 5.5 1
  551.16 1401.7 173
  552.36 239.7 30
  553.17 4.9 1
  560.86 7.2 1
  579.12 8085.4 999
  580.20 1752.6 217
  597.11 419.2 52
  598.07 129.3 16
  605.46 8.0 1
  607.16 1192.4 147
  608.15 366.9 45
  655.94 21.7 3
  664.89 7.9 1
  671.94 6.6 1
  679.87 23.3 3
  698.99 5.1 1
  707.21 16.7 2
  772.65 9.2 1
  774.04 63.6 8
  780.51 10.1 1
  786.09 19.8 2
  787.21 46.3 6
  860.50 119.4 15
  861.38 226.0 28
//

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