ACCESSION: MSBNK-RIKEN-PR310848
RECORD_TITLE: Hexosyl LPE 16:0; 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$NAME: Hexosyl LPE 16:0
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C₂₇H₅₄NO₁₂P
CH$EXACT_MASS: 615.7
CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCNC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(31)37-19-21(30)20-39-41(35,36)38-17-16-28-27-26(34)25(33)24(32)22(18-29)40-27/h21-22,24-30,32-34H,2-20H2,1H3,(H,35,36)/t21-,22?,24?,25?,26?,27?/m1/s1
CH$LINK: INCHIKEY UISOORRILGPHLE-OEYVFKEPSA-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 9.72
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 616.3461

PK$SPLASH: splash10-02t9-0404049000-d75f2dbe7f5483e9586f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  79.0584 16.0 21
  85.0304 20.0 26
  122.06436 64.0 84
  134.06656 20.0 26
  135.05779 19.0 25
  141.07339 19.0 25
  141.08076 29.0 38
  142.04984 33.0 43
  152.07141 20.0 26
  153.0701 16.0 21
  153.07864 25.0 33
  170.08389 34.0 45
  188.06688 16.0 21
  188.09137 128.0 168
  188.10002 42.0 55
  189.0956 35.0 46
  220.0307 22.0 29
  294.07416 17.0 22
  304.10004 21.0 28
  306.08276 23.0 30
  313.271 395.0 519
  314.27472 97.0 127
  428.33984 24.0 32
  437.28406 47.0 62
  514.26843 45.0 59
  514.29175 36.0 47
  532.26904 16.0 21
  532.28796 33.0 43
  532.31293 102.0 134
  533.30841 16.0 21
  562.28876 38.0 50
  580.24158 20.0 26
  598.33984 157.0 206
  599.32935 32.0 42
  599.35443 16.0 21
  615.24939 39.0 51
  616.30011 34.0 45
  616.34052 761.0 999
  616.3667 167.0 219
//