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MassBank Record: PR309172

DGMG 18:3; LC-ESI-QTOF; MS2

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

ACCESSION: PR309172
RECORD_TITLE: DGMG 18:3; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-3

CH$NAME: DGMG 18:3
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C33H56O14
CH$EXACT_MASS: 676.797
CH$SMILES: O=C(OCC(O)COC2OC(COC1OC(CO)C(O)C(O)C1(O))C(O)C(O)C2(O))CCCCCCCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3
CH$LINK: INCHIKEY MPSGDHOYFIUPSO-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.73
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 721.366

PK$SPLASH: splash10-004i-1114009000-e2d7ce0b1f71e6ffad00
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  89.02068 20.0 73
  89.0286 51.0 185
  101.02029 16.0 58
  101.0286 16.0 58
  125.01935 16.0 58
  126.02911 16.0 58
  131.03308 18.0 65
  143.03552 24.0 87
  235.07623 20.0 73
  277.2088 21.0 76
  277.2298 39.0 142
  278.22238 16.0 58
  362.12323 16.0 58
  397.11749 30.0 109
  397.13159 63.0 229
  397.14655 110.0 400
  398.12347 18.0 65
  398.14481 16.0 58
  399.1489 20.0 73
  415.15015 22.0 80
  415.16257 16.0 58
  519.33521 24.0 87
  675.36017 275.0 999
  676.33203 78.0 283
  676.36591 65.0 236
  677.36853 76.0 276
  721.34601 20.0 73
  721.37073 16.0 58
//

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