ACCESSION: MSBNK-RIKEN-PR310884
RECORD_TITLE: Tryptophan; 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-2

CH$NAME: Tryptophan
CH$COMPOUND_CLASS: Indole and derivatives
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.229
CH$SMILES: O=C(O)C(N)CC2=CNC=1C=CC=CC=12
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-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 2.8
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 205.0975

PK$SPLASH: splash10-000i-0900000000-f140231eba9d89f7daac
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  76.04964 27.0 7
  81.81519 18.0 5
  91.05756 113.0 28
  98.43751 20.0 5
  103.05547 19.0 5
  105.07178 20.0 5
  115.05652 104.0 26
  115.0649 21.0 5
  116.05318 26.0 7
  116.06804 23.0 6
  117.05341 54.0 14
  117.05935 85.0 21
  117.06791 121.0 30
  118.0659 1026.0 258
  118.66669 18.0 5
  119.06788 77.0 19
  119.42743 17.0 4
  127.96584 39.0 10
  129.23923 17.0 4
  130.06381 105.0 26
  130.07401 21.0 5
  131.06946 17.0 4
  132.04814 21.0 5
  132.0799 469.0 118
  140.04483 18.0 5
  140.79025 22.0 6
  142.06094 38.0 10
  142.06729 130.0 33
  143.05942 18.0 5
  143.06937 186.0 47
  143.0764 125.0 31
  144.06462 23.0 6
  144.08064 515.0 129
  145.08392 42.0 11
  145.08813 17.0 4
  145.77927 20.0 5
  145.92012 17.0 4
  145.93004 17.0 4
  145.98248 18.0 5
  146.05557 521.0 131
  146.06114 1425.0 358
  146.1041 20.0 5
  147.05914 38.0 10
  147.06631 23.0 6
  147.07858 23.0 6
  148.06607 17.0 4
  152.4326 24.0 6
  158.9826 18.0 5
  159.09026 62.0 16
  159.09683 76.0 19
  160.07552 69.0 17
  160.10023 60.0 15
  161.09932 20.0 5
  170.06023 141.0 35
  171.05598 19.0 5
  175.69559 19.0 5
  186.96776 21.0 5
  188.07114 3979.0 999
  189.05734 34.0 9
  189.07076 252.0 63
  189.078 282.0 71
  189.80362 17.0 4
  190.07753 142.0 36
  202.43098 17.0 4
  205.09874 494.0 124
//