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MassBank Record: PR310743

UNPD203664 (not validated); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR310743
RECORD_TITLE: UNPD203664 (not validated); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: UNPD203664 (not validated)
CH$COMPOUND_CLASS: Saccharolipids
CH$FORMULA: C34H46O19
CH$EXACT_MASS: 758.723
CH$SMILES: O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(=CC)C2CC(=O)OCC4OC(OC3=C(OC)C=C(C=CCO)C=C3(OC))C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C34H46O19/c1-5-16-17(18(31(44)47-4)13-49-32(16)53-34-29(43)26(40)24(38)21(12-36)50-34)11-23(37)48-14-22-25(39)27(41)28(42)33(51-22)52-30-19(45-2)9-15(7-6-8-35)10-20(30)46-3/h5-7,9-10,13,17,21-22,24-29,32-36,38-43H,8,11-12,14H2,1-4H3
CH$LINK: INCHIKEY UUUCHDSMSNBEBE-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 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 3.84
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 759.2714

PK$SPLASH: splash10-0a4i-0691020000-c6f185cb95c01582d091
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  107.04907 56.0 57
  107.05482 16.0 16
  108.65071 20.0 20
  109.02893 60.0 61
  119.07981 32.0 32
  127.03649 22.0 22
  135.03993 35.0 35
  139.0408 52.0 53
  145.03835 20.0 20
  149.03036 19.0 19
  149.06808 20.0 20
  151.03558 16.0 16
  159.04544 17.0 17
  161.9949 26.0 26
  165.05267 98.0 99
  165.05884 110.0 111
  166.05421 89.0 90
  166.06325 62.0 63
  166.21068 17.0 17
  167.06924 32.0 32
  167.08243 16.0 16
  168.07182 53.0 54
  177.05357 65.0 66
  177.06186 122.0 123
  177.31184 17.0 17
  178.05573 18.0 18
  179.0762 17.0 17
  181.09387 18.0 18
  186.75557 23.0 23
  195.06619 20.0 20
  195.07593 28.0 28
  199.08029 16.0 16
  209.06215 17.0 17
  209.08356 988.0 999
  210.08647 117.0 118
  210.10208 17.0 17
  211.08197 16.0 16
  227.08542 343.0 347
  227.09941 35.0 35
  229.09996 44.0 44
  250.10883 26.0 26
  295.10968 20.0 20
  301.1012 17.0 17
  303.09668 22.0 22
  322.09714 24.0 24
  340.11105 17.0 17
  354.13486 18.0 18
  371.02148 20.0 20
  371.11227 16.0 16
  371.13855 42.0 42
  371.15195 16.0 16
  389.1355 16.0 16
  458.74127 17.0 17
  493.65808 16.0 16
  495.16391 27.0 27
  515.15967 20.0 20
  527.18866 16.0 16
  533.17236 33.0 33
  534.1604 17.0 17
  565.19659 32.0 32
  566.17957 17.0 17
  571.19495 18.0 18
  579.17542 17.0 17
  579.22479 32.0 32
  580.19043 19.0 19
  580.2215 18.0 18
  580.24457 17.0 17
  581.2309 20.0 20
  597.20435 16.0 16
  597.23645 63.0 64
  598.21741 35.0 35
  660.20001 16.0 16
  679.18329 17.0 17
  709.19891 18.0 18
  741.25873 33.0 33
  759.21069 16.0 16
//

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