ACCESSION: MSBNK-RIKEN-PR310818
RECORD_TITLE: N-Fructosyl alliin; 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$NAME: N-Fructosyl alliin
CH$COMPOUND_CLASS: N-Fructosyl peptides
CH$FORMULA: C₁₂H₂₁NO₈S
CH$EXACT_MASS: 339.364
CH$SMILES: O=C(O)C(NCC1(O)(OCC(O)C(O)C1(O)))CS(=O)CC=C
CH$IUPAC: InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)
CH$LINK: INCHIKEY HXMZQSGMNGTGGB-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 1.66
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 340.1097

PK$SPLASH: splash10-03di-1695000000-fc8e5de9048f8c40cbfd
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  61.02747 34.0 80
  80.05089 21.0 49
  97.02641 22.0 52
  102.0542 19.0 45
  106.02608 16.0 38
  112.04046 36.0 84
  112.04704 16.0 38
  120.03931 25.0 59
  124.04256 50.0 117
  140.06903 18.0 42
  154.04559 19.0 45
  166.04298 17.0 40
  167.03564 16.0 38
  168.06358 37.0 87
  169.00749 27.0 63
  196.0495 23.0 54
  196.0578 16.0 38
  197.0677 27.0 63
  214.07092 426.0 999
  215.06856 18.0 42
  232.08363 34.0 80
  233.09088 23.0 54
  244.09065 17.0 40
  302.88995 21.0 49
  303.4335 20.0 47
  304.10049 47.0 110
  304.40262 33.0 77
  322.05246 16.0 38
  322.09976 53.0 124
  323.09348 18.0 42
  326.1297 18.0 42
  339.03107 38.0 89
  340.09454 38.0 89
  340.15982 18.0 42
//