MassBank Record: MSJ00012

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Phosphatidyl-6-acetyl-glucose(18:0/20:0); ESI-ITFT; MS2; [M-H]-

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

ACCESSION: MSJ00012
RECORD_TITLE: Phosphatidyl-6-acetyl-glucose(18:0/20:0); ESI-ITFT; MS2; [M-H]-
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 MS2 data
COMMENT: [MS1] MSJ000011

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY SORI CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY 3 ppm or better

MS$FOCUSED_ION: PRECURSOR_M/Z 935.62192
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0393200001-9ea014934718b3938cf7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  152.99581 6406700 451
  283.26412 14184000 999
  284.26747 2266000 160
  311.2954 5844300 412
  312.29845 1079500 76
  419.25628 3895700 274
  420.26008 553840 39
  447.28759 855650 60
  935.622191 1622900 114
  936.62728 1549300 109
//