ACCESSION: MSBNK-RIKEN-PR310734
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: Annotation level-1

CH$NAME: Sinapoyl aldehyde
CH$COMPOUND_CLASS: Sinapinic acid and derivatives
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: O=CC=CC=1C=C(OC)C(O)=C(OC)C=1
CH$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
CH$LINK: INCHIKEY CDICDSOGTRCHMG-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 4.73
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 209.08084

PK$SPLASH: splash10-0a4i-1930000000-0b0fb0fbf0ee1a6ba99c
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  51.01879 27.0 14
  57.03632 75.0 38
  62.88212 21.0 11
  78.05092 39.0 20
  84.379 18.0 9
  89.03793 48.0 25
  90.04157 21.0 11
  91.0052 28.0 14
  91.03835 17.0 9
  91.05072 111.0 57
  91.05584 57.0 29
  92.05424 109.0 56
  93.06815 75.0 38
  94.02818 34.0 17
  98.03297 22.0 11
  102.04599 74.0 38
  103.05137 161.0 82
  103.06712 25.0 13
  106.03804 25.0 13
  106.04179 46.0 24
  107.04333 21.0 11
  107.0518 41.0 21
  117.03035 68.0 35
  117.06722 43.0 22
  118.03754 62.0 32
  118.04581 35.0 18
  119.04798 190.0 97
  119.0568 24.0 12
  120.05246 54.0 28
  120.06409 21.0 11
  121.02666 37.0 19
  121.06431 221.0 113
  122.23535 36.0 18
  123.04378 21.0 11
  124.05424 33.0 17
  127.10378 40.0 20
  130.04327 20.0 10
  131.05072 110.0 56
  132.05447 20.0 10
  133.02155 29.0 15
  134.03551 131.0 67
  135.06595 28.0 14
  138.02602 30.0 15
  138.03505 27.0 14
  139.05054 40.0 20
  140.04326 31.0 16
  145.02142 44.0 23
  145.02966 190.0 97
  145.03706 90.0 46
  146.04111 30.0 15
  147.04521 90.0 46
  148.0428 47.0 24
  148.05367 39.0 20
  148.37712 20.0 10
  149.05539 192.0 98
  149.07278 30.0 15
  150.02686 22.0 11
  150.06401 45.0 23
  151.03879 41.0 21
  151.06071 27.0 14
  153.03694 18.0 9
  153.05405 133.0 68
  154.17479 28.0 14
  155.05901 23.0 12
  158.03976 29.0 15
  159.04941 57.0 29
  159.10742 21.0 11
  162.02376 20.0 10
  162.03291 39.0 20
  163.03593 20.0 10
  163.07825 33.0 17
  164.04094 79.0 40
  164.09718 20.0 10
  165.15274 33.0 17
  166.05551 56.0 29
  166.0639 127.0 65
  167.06987 33.0 17
  173.06227 28.0 14
  174.0367 18.0 9
  176.02585 40.0 20
  176.04654 58.0 30
  177.03447 19.0 10
  177.05412 1056.0 541
  178.05406 67.0 34
  178.06377 103.0 53
  179.02484 24.0 12
  179.06026 20.0 10
  180.07483 38.0 19
  181.04956 45.0 23
  181.07794 36.0 18
  182.09657 23.0 12
  191.06358 112.0 57
  191.07382 428.0 219
  191.94801 17.0 9
  193.03268 18.0 9
  193.0531 89.0 46
  194.04562 24.0 12
  194.05669 35.0 18
  209.05956 59.0 30
  209.07214 484.0 248
  209.08025 1951.0 999
//