ACCESSION: MSBNK-RIKEN-PR309173
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 8.75
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 675.3589

PK$SPLASH: splash10-002b-0249102000-759621ed208c0d5a96da
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  85.03218 18.0 53
  101.02161 27.0 79
  111.00654 25.0 73
  185.04047 20.0 59
  186.03957 24.0 71
  199.05428 19.0 56
  217.06404 20.0 59
  235.09113 21.0 62
  236.08632 23.0 68
  245.05771 18.0 53
  253.09151 23.0 68
  277.20215 20.0 59
  277.22833 65.0 191
  279.2298 20.0 59
  320.23233 19.0 56
  348.23395 19.0 56
  397.13309 340.0 999
  398.13019 39.0 115
  398.14725 23.0 68
  398.16882 30.0 88
  415.14432 68.0 200
  416.16315 27.0 79
  675.36304 128.0 376
//