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MassBank Record: PR310829

Dehydrophytosphingosine (not validated, isomer of 1677); LC-ESI-QTOF; MS2

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

ACCESSION: PR310829
RECORD_TITLE: Dehydrophytosphingosine (not validated, isomer of 1677); 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$NAME: Dehydrophytosphingosine (not validated, isomer of 1677)
CH$COMPOUND_CLASS: Lipids
CH$FORMULA: C18H37NO3
CH$EXACT_MASS: 315.498
CH$SMILES: OCC(N)C(O)C(O)CCCC=CCCCCCCCCC
CH$IUPAC: InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3
CH$LINK: INCHIKEY CQKNELOTFUSOTP-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 7.3
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 316.2861

PK$SPLASH: splash10-014i-0019000000-191ea12b8807e66c8b50
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.44107 53.0 10
  58.44389 22.0 4
  60.0374 31.0 6
  60.04208 58.0 11
  60.04834 36.0 7
  67.054 28.0 5
  68.05128 17.0 3
  83.08672 26.0 5
  90.05482 20.0 4
  94.06367 20.0 4
  94.07171 17.0 3
  97.10142 22.0 4
  109.0993 16.0 3
  110.10832 17.0 3
  124.01147 21.0 4
  140.10001 17.0 3
  154.16533 37.0 7
  183.01453 24.0 5
  193.19727 18.0 4
  212.23312 103.0 20
  213.24109 19.0 4
  236.22659 35.0 7
  237.23717 17.0 3
  242.2464 45.0 9
  242.2529 19.0 4
  250.23575 16.0 3
  250.25497 159.0 31
  252.25449 29.0 6
  254.2617 18.0 4
  262.25769 22.0 4
  263.23904 16.0 3
  269.2439 20.0 4
  280.2384 16.0 3
  280.26627 79.0 15
  281.28403 17.0 3
  283.43243 23.0 5
  298.24658 35.0 7
  298.27789 160.0 31
  298.29291 51.0 10
  299.24811 22.0 4
  299.27585 17.0 3
  299.29184 20.0 4
  316.21771 23.0 5
  316.25757 41.0 8
  316.28586 5098.0 999
  316.34232 32.0 6
//

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