ACCESSION: MSBNK-RIKEN-PR310849
RECORD_TITLE: Hexosyl LPE 18:2; 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$NAME: Hexosyl LPE 18:2
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₉H₅₄NO₁₂P
CH$EXACT_MASS: 639.722
CH$SMILES: CCCCCCCCCCCCC\C=C\C=C\C(=O)OCC(O)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C29H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(33)39-21-23(32)22-41-43(37,38)40-19-18-30-29-28(36)27(35)26(34)24(20-31)42-29/h14-17,23-24,26-32,34-36H,2-13,18-22H2,1H3,(H,37,38)/b15-14+,17-16+
CH$LINK: INCHIKEY MNNGEUSDGJJARF-JLXBFWJWSA-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 POSITIVE
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 9.21
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 640.3441

PK$SPLASH: splash10-0006-0102039000-88249b05712b61a342a7
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  122.06202 36.0 73
  128.07686 23.0 47
  188.09955 30.0 61
  192.04395 16.0 33
  220.03395 20.0 41
  224.1282 22.0 45
  312.93213 18.0 37
  319.2677 29.0 59
  337.26953 85.0 173
  337.28537 45.0 92
  339.27722 31.0 63
  355.21548 21.0 43
  445.29868 25.0 51
  467.36804 22.0 45
  538.28668 74.0 151
  538.31061 40.0 82
  538.32306 18.0 37
  539.25836 37.0 75
  539.28583 16.0 33
  556.23975 17.0 35
  556.26239 18.0 37
  556.30121 40.0 82
  557.27301 16.0 33
  557.30902 41.0 84
  586.29736 17.0 35
  586.32336 37.0 75
  604.30615 100.0 204
  604.33496 18.0 37
  622.2912 17.0 35
  622.33032 71.0 145
  622.35248 23.0 47
  623.33301 16.0 33
  623.38403 16.0 33
  624.00244 17.0 35
  640.2085 19.0 39
  640.30688 48.0 98
  640.34412 490.0 999
  640.42432 18.0 37
//