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MassBank Record: PT202540

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PT202540
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: 2008.07.28
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 NEGATIVE
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 158.06061

PK$SPLASH: splash10-0a7i-0900000000-3a12e240a01798e6d515
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  128.05 118.4 519
  130.0656 130.3 571
  158.0606 227.9 999
//

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