ACCESSION: MSBNK-RIKEN-PR309156
RECORD_TITLE: MGMG 16:3; 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$NAME: MGMG 16:3
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₅H₄₂O₉
CH$EXACT_MASS: 486.602
CH$SMILES: O=C(OC(CO)COC1OC(CO)C(O)C(O)C1(O))CCCCCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3
CH$LINK: INCHIKEY LJVATEUJGAWSPM-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 8.55
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 531.2813

PK$SPLASH: splash10-0002-0090100000-183d7a326b67b3afdc65
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  59.013 20.0 13
  89.02529 21.0 14
  101.02721 18.0 12
  103.03116 18.0 12
  115.04074 21.0 14
  157.05057 20.0 13
  207.20557 18.0 12
  235.08496 70.0 46
  247.17647 20.0 13
  249.13673 20.0 13
  249.15433 20.0 13
  249.18495 1508.0 999
  250.18523 483.0 320
  250.2139 40.0 26
  251.1936 20.0 13
  251.20383 24.0 16
  253.09447 254.0 168
  253.21336 18.0 12
  254.091 39.0 26
  255.10345 28.0 19
  410.88586 22.0 15
  485.27682 153.0 101
  485.30533 44.0 29
  486.26227 77.0 51
  486.28375 70.0 46
  487.28809 25.0 17
  487.30737 48.0 32
  488.27066 18.0 12
  531.27551 89.0 59
  531.30847 19.0 13
//