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MassBank Record: PR300228

Lyalosidic acid; LC-ESI-QTOF; MS2

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

ACCESSION: PR300228
RECORD_TITLE: Lyalosidic acid; 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: registered in RIKEN PlaSMA

CH$NAME: Lyalosidic acid
CH$COMPOUND_CLASS: Terpene glycosides
CH$FORMULA: C26H28N2O9
CH$EXACT_MASS: 512.515
CH$SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](CC3=NC=CC4=C3NC3=CC=CC=C43)[C@H]2C=C)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C26H28N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-8,11-12,15,19,21-23,25-26,28-32H,1,9-10H2,(H,33,34)/t12-,15-,19-,21-,22+,23-,25+,26+/m1/s1
CH$LINK: INCHIKEY UZLBTLIRYSYTRG-FMKZDVGKSA-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 3.717917
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 513.1867569

PK$SPLASH: splash10-0nn9-0069000000-9a6a213fe7633c71e4f0
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  81.03201 12.0 12
  85.02803 19.0 19
  97.02951 7.0 7
  127.03396 11.0 11
  127.04303 10.0 10
  151.04254 5.0 5
  181.07613 5.0 5
  182.08313 111.0 111
  183.08905 69.0 69
  184.08499 7.0 7
  184.09627 6.0 6
  207.08842 7.0 7
  208.0966 16.0 16
  211.08664 15.0 15
  219.08617 10.0 10
  219.09572 13.0 13
  220.09802 22.0 22
  223.09045 5.0 5
  234.07446 9.0 9
  234.0845 6.0 6
  235.08119 24.0 24
  235.08986 27.0 27
  236.08644 6.0 6
  236.09363 17.0 17
  237.10246 43.0 43
  238.10966 30.0 30
  247.08679 107.0 107
  248.08983 17.0 17
  253.09721 12.0 12
  261.06387 22.0 22
  261.09988 6.0 6
  261.1377 10.0 10
  263.04672 10.0 10
  263.08072 1000.0 999
  263.12741 9.0 9
  264.08472 259.0 259
  265.08661 24.0 24
  271.12259 7.0 7
  279.14618 30.0 30
  279.16162 5.0 5
  281.09302 143.0 143
  282.1001 62.0 62
  283.10767 15.0 15
  287.11551 25.0 25
  289.09433 7.0 7
  289.10709 10.0 10
  289.13254 46.0 46
  290.08502 5.0 5
  290.11731 7.0 7
  290.13565 5.0 5
  305.1264 102.0 102
  306.13715 17.0 17
  307.10999 9.0 9
  307.14383 541.0 540
  308.14685 135.0 135
  309.15369 14.0 14
  315.11139 75.0 75
  316.11591 20.0 20
  323.14224 13.0 13
  333.06638 8.0 8
  333.12299 612.0 611
  334.12762 198.0 198
  335.12909 24.0 24
  351.08603 7.0 7
  351.10309 6.0 6
  351.13367 783.0 782
  352.13641 229.0 229
  353.13416 23.0 23
  469.19055 21.0 21
  513.1875 75.0 75
//

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