MassBank Record: MSBNK-Keio_Univ-KO004118
ACCESSION: MSBNK-Keio_Univ-KO004118
RECORD_TITLE: Tropine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T024
CH$NAME: Tropine
CH$NAME: 3alpha-Tropanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H15NO
CH$EXACT_MASS: 141.11536
CH$SMILES: O[C@@H](C1)C[C@@H](C2)N(C)[C@@H](C2)1
CH$IUPAC: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
CH$LINK: CAS
120-29-6
CH$LINK: CHEBI
15884
CH$LINK: KEGG
C00729
CH$LINK: NIKKAJI
J265.579I
CH$LINK: PUBCHEM
SID:3994
CH$LINK: INCHIKEY
CYHOMWAPJJPNMW-RNLVFQAGSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0900000000-5da35c4bae518bb8d2b9
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.200 59406.0 1
58.100 257426.0 1
60.600 49505.0 1
67.100 400990.5 1
69.200 118812.0 1
70.100 153465.5 1
70.300 44554.5 1
76.900 138614.0 1
80.600 24752.5 1
81.000 386139.0 1
83.100 311881.5 1
83.400 103960.5 1
85.200 366337.0 1
86.300 69307.0 1
91.100 747525.5 2
92.200 74257.5 1
93.100 3544558.0 9
95.000 257426.0 1
96.000 143564.5 1
97.100 89109.0 1
98.100 4821787.0 12
98.800 74257.5 1
100.100 54455.5 1
107.000 163366.5 1
110.200 14851.5 1
111.200 693070.0 2
113.000 143564.5 1
124.400 1292080.5 3
124.800 420792.5 1
140.700 29703.0 1
142.300 386757812.5 999
//