MassBank Record: MSJ00011

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Phosphatidyl-6-acetyl-glucose(18:0/20:0); ESI-ITFT; MS; Negative

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

ACCESSION: MSJ00011
RECORD_TITLE: Phosphatidyl-6-acetyl-glucose(18:0/20:0); ESI-ITFT; MS; Negative
DATE: 2016.01.19 (Created 2014.07.22)
AUTHORS: CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_6 MS1 data
COMMENT: [MS2] MSJ000012

CH$NAME: Phosphatidyl-6-acetyl-glucose(18:0/20:0)
CH$COMPOUND_CLASS: Natural Product; Phospholipids
CH$FORMULA: C49H93O14P
CH$EXACT_MASS: 936.63029
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)CO[P](O)(=O)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](COC(C)=O)O1)O)O)O
CH$IUPAC: InChI=1S/C49H93O14P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(52)61-42(38-59-44(51)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2)39-60-64(56,57)63-49-48(55)47(54)46(53)43(62-49)40-58-41(3)50/h42-43,46-49,53-55H,4-40H2,1-3H3,(H,56,57)/t42-,43+,46+,47-,48+,49-/m1/s1
CH$LINK: INCHIKEY DSHVCPCRTVONJU-BXYIFZQRSA-N

AC$INSTRUMENT: APEX-II FT-ICR (Bruker Daltonics)
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY 3 ppm or better

PK$SPLASH: splash10-000i-0000000009-db515956a049ef918875
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  935.62239 1864500 999
  936.62649 989450 530
  937.62901 352960 189
//