MassBank Record: MSBNK-IPB_Halle-PB006082
ACCESSION: MSBNK-IPB_Halle-PB006082
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.03.27, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2721
COMMENT: CONFIDENCE confident structure
CH$NAME: Tryptophan
CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: INCHIKEY
QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: PUBCHEM
CID:6305
CH$LINK: COMPTOX
DTXSID5021419
AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0900000000-c85ba4facf645f32c4c7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
115.052 10.010 0
117.058 30.030 2
118.064 220.220 21
119.067 10.010 0
130.063 60.060 5
132.079 230.230 22
133.082 20.020 1
142.063 60.060 5
143.071 60.060 5
144.079 730.731 72
145.082 60.060 5
146.058 4034.034 402
147.062 310.310 30
159.090 640.641 63
160.083 80.080 7
170.058 300.300 29
171.061 30.030 2
188.069 10000.000 999
189.072 990.991 98
190.075 30.030 2
205.095 90.090 8
206.097 10.010 0
//