MassBank Record: MSBNK-RIKEN-PR309341
ACCESSION: MSBNK-RIKEN-PR309341
RECORD_TITLE: 13:4+4O fatty acyl hexoside; 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$NAME: 13:4+4O fatty acyl hexoside
CH$COMPOUND_CLASS: Fatty acyl hexosides
CH$FORMULA: C19H28O10
CH$EXACT_MASS: 416.423
CH$SMILES: COC(COC1OC(CO)C(O)C(O)C1O)\C=C\CC1=C(CC(O)=O)CCC1=O
CH$IUPAC: InChI=1S/C19H28O10/c1-27-11(3-2-4-12-10(7-15(22)23)5-6-13(12)21)9-28-19-18(26)17(25)16(24)14(8-20)29-19/h2-3,11,14,16-20,24-26H,4-9H2,1H3,(H,22,23)/b3-2+
CH$LINK: INCHIKEY
HWKCWIIFDARZFZ-NSCUHMNNSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.52
AC$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$FOCUSED_ION: PRECURSOR_M/Z 415.1591
PK$SPLASH: splash10-014i-0300900000-3b8c858d8bf07a94f2b8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
71.01331 58.0 16
72.39046 21.0 6
83.05339 17.0 5
89.02313 40.0 11
99.00546 39.0 11
101.02183 87.0 24
101.02812 41.0 11
102.0264 23.0 6
113.02399 82.0 22
119.03532 21.0 6
123.0451 16.0 4
124.05148 23.0 6
127.69415 20.0 5
138.06612 161.0 44
139.07452 259.0 71
140.07523 49.0 13
147.08604 22.0 6
149.00807 56.0 15
151.08409 17.0 5
160.02249 30.0 8
160.08989 21.0 6
161.03979 16.0 4
161.05032 17.0 5
164.04324 21.0 6
176.08208 42.0 11
191.1055 411.0 112
192.11264 59.0 16
193.05115 35.0 10
193.05791 23.0 6
207.0918 18.0 5
209.11214 19.0 5
213.52826 16.0 4
221.11066 17.0 5
235.0992 20.0 5
237.1104 23.0 6
253.09166 16.0 4
262.95212 20.0 5
263.85843 20.0 5
415.16003 3658.0 999
415.19598 30.0 8
415.21704 27.0 7
//