ACCESSION: MSBNK-RIKEN_ReSpect-PT102540
RECORD_TITLE: Indole-3-acetaldehyde sodium bisulfite, 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid, 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid ; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Indole-3-acetaldehyde sodium bisulfite
CH$NAME: 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C₁₀H₁₁NO₄S
CH$EXACT_MASS: 241.266
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O
CH$IUPAC: InChI=1S/C10H11NO4S/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10-12H,5H2,(H,13,14,15)
CH$LINK: INCHIKEY AGASQWULIFZUOK-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 160.07621

PK$SPLASH: splash10-0159-0900000000-868e767ca141d74ec888
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0553 13.54 96
  115.0556 8.828 62
  117.0578 40.6 287
  118.0657 141.4 999
  130.0648 61.68 436
  131.0719 13.26 94
  132.0823 40.39 285
  144.0475 6.791 48
  145.0511 7.021 50
  160.0762 63.09 446
//