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MassBank Record: MSBNK-Chubu_Univ-UT001735

Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.53; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT001735
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.53; 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$NAME: Phosphatidylcholine 14:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C38H76NO8P
CH$EXACT_MASS: 705.53085
CH$SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
CH$LINK: INCHIKEY RFVFQQWKPSOBED-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10169024
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$CHROMATOGRAPHY: RETENTION_TIME 19.29 min (in paper: 19.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 764.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0049202000-1e3328bc0837d87e4ee8
PK$ANNOTATION: m/z num type mass error(ppm) formula
  227.18 1 [fa(14:0)-H]- 227.2011051109 -92 C14H27O2-
  255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2-
  434.24 1 [lyso_PC(14:0,-)-H2O]- 434.2671495639 -62 C21H41NO6P-
  436.08 1 [lyso_PC(-,16:0)-CO2]- 436.3191851344 -547 C22H47NO5P-
  452.16 1 [lyso_PC(14:0,-)]- 452.2777142502 -259 C21H43NO7P-
  764.40 1 [PC(14:0,16:0)+CH3COO]- 764.5441592721 -188 C40H79NO10P-
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  227.18 15.4 3
  231.25 60.2 12
  231.96 14.7 3
  237.20 9.6 2
  251.15 27.3 5
  255.05 1825.6 360
  256.11 165.1 33
  258.90 58.7 12
  281.18 690.2 136
  281.97 30.8 6
  283.15 24.7 5
  284.21 70.6 14
  285.15 482.5 95
  286.25 68.9 14
  301.10 26.3 5
  303.17 1280.6 253
  303.94 141.9 28
  310.96 35.0 7
  312.13 11.5 2
  327.09 109.9 22
  328.46 428.6 85
  329.11 5061.0 999
  330.13 473.1 93
  330.77 8.3 2
  344.38 20.0 4
  358.98 23.4 5
  372.22 7.7 2
  373.13 24.8 5
  434.24 37.3 7
  436.08 8.3 2
  452.16 1014.1 200
  453.12 106.6 21
  459.95 34.2 7
  465.09 9.0 2
  478.19 356.5 70
  478.99 30.5 6
  481.20 11.5 2
  485.20 8.6 2
  496.07 65.7 13
  497.23 36.5 7
  500.29 18.5 4
  501.19 25.1 5
  508.13 38.4 8
  509.41 12.7 3
  525.75 17.2 3
  527.05 14.9 3
  613.05 23.5 5
  690.17 2156.8 426
  764.40 442.2 87
  765.42 113.4 22
  766.47 6.4 1
//

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