MassBank Record: MSBNK-RIKEN-PR309384
ACCESSION: MSBNK-RIKEN-PR309384
RECORD_TITLE: DIBOA + O-Hex; 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$NAME: DIBOA + O-Hex
CH$COMPOUND_CLASS: Benzoxazinoids
CH$FORMULA: C14H17NO9
CH$EXACT_MASS: 343.288
CH$SMILES: O=C2N(O)C3=CC=CC=C3(OC2(OC1OC(CO)C(O)C(O)C1(O)))
CH$IUPAC: InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2
CH$LINK: INCHIKEY
OUSLYTBGQGKTME-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.51
AC$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$FOCUSED_ION: PRECURSOR_M/Z 342.0819
PK$SPLASH: splash10-001i-0901000000-107816ebc73d9f2ff2e9
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
71.01428 18.0 4
85.03241 16.0 4
90.03571 20.0 5
91.03397 20.0 5
94.83685 24.0 6
118.02756 21.0 5
118.03414 21.0 5
124.03915 1017.0 240
125.04474 76.0 18
126.29462 21.0 5
126.7924 17.0 4
126.88683 17.0 4
134.02216 252.0 59
134.03162 16.0 4
135.02322 18.0 4
138.4789 16.0 4
150.01273 17.0 4
150.02022 16.0 4
151.50424 16.0 4
152.03339 535.0 126
153.03523 34.0 8
153.04352 19.0 4
162.01981 245.0 58
172.98184 16.0 4
180.02991 4235.0 999
180.05202 16.0 4
180.33521 17.0 4
181.03456 292.0 69
182.02875 87.0 21
186.23341 16.0 4
199.20203 20.0 5
200.99915 18.0 4
211.79755 20.0 5
331.17648 23.0 5
342.08002 1013.0 239
342.10901 32.0 8
//
system version 2.2.6-SNAPSHOT