ACCESSION: MSBNK-RIKEN-PR309171
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-NC-SA
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 8.63
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 721.3629

PK$SPLASH: splash10-004i-0236209200-06d542955ae51d03b1fc
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  59.01387 18.0 16
  75.00311 24.0 21
  85.02837 48.0 41
  89.02425 22.0 19
  101.02103 38.0 33
  101.02672 19.0 16
  103.00516 18.0 16
  113.02276 65.0 56
  115.02587 30.0 26
  119.02998 44.0 38
  121.03603 20.0 17
  125.02049 18.0 16
  125.02942 43.0 37
  143.03952 24.0 21
  148.03992 20.0 17
  151.04106 18.0 16
  161.04651 38.0 33
  162.04811 18.0 16
  167.10425 22.0 19
  179.04585 19.0 16
  185.04218 18.0 16
  235.07118 20.0 17
  235.07942 45.0 39
  235.08896 36.0 31
  253.0853 39.0 34
  262.68344 19.0 16
  277.21259 188.0 162
  277.22916 57.0 49
  278.216 96.0 83
  287.07892 44.0 38
  305.0755 19.0 16
  361.10861 20.0 17
  379.10831 20.0 17
  397.13214 772.0 667
  398.12714 66.0 57
  398.14603 54.0 47
  398.15491 21.0 18
  399.13208 18.0 16
  399.14792 43.0 37
  415.13773 352.0 304
  415.17575 20.0 17
  416.13553 19.0 16
  428.96481 20.0 17
  524.58423 21.0 18
  675.35699 1157.0 999
  676.34705 66.0 57
  676.36841 203.0 175
  677.34973 33.0 28
  677.39191 22.0 19
  721.3631 358.0 309
  721.40015 26.0 22
//