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MassBank Record: UT000193

7-HDoHE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-

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

ACCESSION: UT000193
RECORD_TITLE: 7-HDoHE; LC-ESI-QIT; MS2; CE:25 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: 7-HDoHE
CH$NAME: 7-hydroxy-4Z,8E,10Z,13Z,16Z,19Z-docosahexaenoic acid
CH$NAME: (+-)7-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C22H32O3
CH$EXACT_MASS: 344.23514
CH$SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+
CH$LINK: CAS 90780-55-5
CH$LINK: CAYMAN 33300
CH$LINK: INCHIKEY OZXAIGIRPOOJTI-XJAVJPOHSA-N

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-001i-0092000000-8c07a36de10904c1c0ee
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  95.120 6250.0 3
  96.960 15625.0 7
  113.080 46875.0 20
  121.120 15625.0 7
  133.040 15625.0 7
  141.040 12500.0 5
  147.200 28125.0 12
  157.120 18750.0 8
  159.120 6250.0 3
  161.120 12500.0 5
  161.280 9375.0 4
  163.223 18750.0 8
  165.280 6250.0 3
  173.136 18750.0 8
  175.160 75000.0 32
  183.120 6250.0 3
  183.360 6250.0 3
  187.200 9375.0 4
  189.120 31250.0 13
  200.800 21875.0 9
  201.137 871875.0 370
  203.120 6250.0 3
  211.040 28125.0 12
  215.120 6250.0 3
  219.040 6250.0 3
  227.144 318750.0 135
  229.100 21875.0 9
  239.120 18750.0 8
  245.160 168750.0 72
  247.120 6250.0 3
  252.960 6250.0 3
  253.120 12500.0 5
  253.280 28125.0 12
  255.220 9375.0 4
  259.120 6250.0 3
  265.200 9375.0 4
  271.187 25000.0 11
  281.168 2353125.0 999
  281.680 6250.0 3
  299.198 325000.0 138
  325.166 353125.0 150
  343.162 950000.0 403
//

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