MassBank Record: MSBNK-IPB_Halle-PB000417
ACCESSION: MSBNK-IPB_Halle-PB000417
RECORD_TITLE: Tryptophan; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 253
COMMENT: CONFIDENCE confident structure
CH$NAME: Tryptophan
CH$NAME: 2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
CH$LINK: INCHIKEY
QIVBCDIJIAJPQS-UHFFFAOYSA-N
CH$LINK: KEGG
C00078
CH$LINK: PUBCHEM
CID:1148
CH$LINK: COMPTOX
DTXSID0021418
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-1c32b0f03d6d382e25e9
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.039 91.488 8
74.024 173.099 16
89.037 87.070 7
90.045 47.563 3
91.055 1934.243 192
93.035 89.669 7
103.057 179.597 16
105.072 152.827 14
115.054 3286.550 327
116.058 580.377 57
117.060 2928.395 291
118.066 10000.000 999
119.069 205.848 19
121.031 184.016 17
127.053 281.481 27
128.052 226.901 21
130.066 1395.192 138
131.072 143.210 13
132.081 1484.081 147
140.050 111.501 10
141.058 51.202 4
142.066 1270.955 126
143.075 3100.455 309
144.081 1014.425 100
145.067 107.342 9
146.062 1273.294 126
149.025 101.365 9
155.061 114.360 10
159.093 152.567 14
170.061 310.331 30
//