ACCESSION: MSBNK-RIKEN-PR302274
RECORD_TITLE: Sinapoyl aldehyde; 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: registered in RIKEN PlaSMA

CH$NAME: Sinapoyl aldehyde
CH$COMPOUND_CLASS: Methoxyphenols
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(\C=C\C=O)=CC(OC)=C1O
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
CH$LINK: INCHIKEY CDICDSOGTRCHMG-ONEGZZNKSA-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 4.734217
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 209.0808353

PK$SPLASH: splash10-0a4i-1930000000-b1e8b22f8b8d0a42a01a
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  51.01879 14.0 14
  57.03632 38.0 38
  62.88212 11.0 11
  78.05092 20.0 20
  84.379 9.0 9
  89.03793 25.0 25
  90.04157 11.0 11
  91.0052 14.0 14
  91.03835 9.0 9
  91.05072 57.0 57
  91.05584 29.0 29
  92.05424 56.0 56
  93.06815 38.0 38
  94.02818 17.0 17
  98.03297 11.0 11
  102.04599 38.0 38
  103.05137 83.0 83
  103.06712 13.0 13
  106.03804 13.0 13
  106.04179 24.0 24
  107.04333 11.0 11
  107.0518 21.0 21
  117.03035 35.0 35
  117.06722 22.0 22
  118.03754 32.0 32
  118.04581 18.0 18
  119.04798 97.0 97
  119.0568 12.0 12
  120.05246 28.0 28
  120.06409 11.0 11
  121.02666 19.0 19
  121.06431 113.0 113
  122.23535 18.0 18
  123.04378 11.0 11
  124.05424 17.0 17
  127.10378 21.0 21
  130.04327 10.0 10
  131.05072 56.0 56
  132.05447 10.0 10
  133.02155 15.0 15
  134.03551 67.0 67
  135.06595 14.0 14
  138.02602 15.0 15
  138.03505 14.0 14
  139.05054 21.0 21
  140.04326 16.0 16
  145.02142 23.0 23
  145.02966 97.0 97
  145.03706 46.0 46
  146.04111 15.0 15
  147.04521 46.0 46
  148.0428 24.0 24
  148.05367 20.0 20
  148.37712 10.0 10
  149.05539 98.0 98
  149.07278 15.0 15
  150.02686 11.0 11
  150.06401 23.0 23
  151.03879 21.0 21
  151.06071 14.0 14
  153.03694 9.0 9
  153.05405 68.0 68
  154.17479 14.0 14
  155.05901 12.0 12
  158.03976 15.0 15
  159.04941 29.0 29
  159.10742 11.0 11
  162.02376 10.0 10
  162.03291 20.0 20
  163.03593 10.0 10
  163.07825 17.0 17
  164.04094 40.0 40
  164.09718 10.0 10
  165.15274 17.0 17
  166.05551 29.0 29
  166.0639 65.0 65
  167.06987 17.0 17
  173.06227 14.0 14
  174.0367 9.0 9
  176.02585 21.0 21
  176.04654 30.0 30
  177.03447 10.0 10
  177.05412 541.0 540
  178.05406 34.0 34
  178.06377 53.0 53
  179.02484 12.0 12
  179.06026 10.0 10
  180.07483 19.0 19
  181.04956 23.0 23
  181.07794 18.0 18
  182.09657 12.0 12
  191.06358 57.0 57
  191.07382 219.0 219
  191.94801 9.0 9
  193.03268 9.0 9
  193.0531 46.0 46
  194.04562 12.0 12
  194.05669 18.0 18
  209.05956 30.0 30
  209.07214 248.0 248
  209.08025 1000.0 999
//