MassBank Record: MSBNK-Keio_Univ-KO003570
ACCESSION: MSBNK-Keio_Univ-KO003570
RECORD_TITLE: Metaraminol; LC-ESI-QQ; MS2; CE:40 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 M167
CH$NAME: Metaraminol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13NO2
CH$EXACT_MASS: 167.09463
CH$SMILES: CC(N)C(O)c(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
CH$LINK: KEGG
C08222
CH$LINK: INCHIKEY
WXFIGDLSSYIKKV-RCOVLWMOSA-N
CH$LINK: COMPTOX
DTXSID8023268
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-9700000000-bb18dd53ad6ac9a58e4f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
42.000 148515.0 87
43.100 168317.0 98
45.000 450495.5 263
55.200 103960.5 61
56.000 168317.0 98
65.100 99010.0 58
66.500 34653.5 20
68.000 29703.0 17
68.700 49505.0 29
72.600 19802.0 12
77.000 1242575.5 725
79.200 1683170.0 982
80.300 29703.0 17
81.200 277228.0 162
81.800 34653.5 20
86.100 79208.0 46
91.200 396040.0 231
92.200 54455.5 32
93.000 59406.0 35
94.200 247525.0 144
96.400 49505.0 29
103.100 1138615.0 664
105.100 1712873.0 999
107.300 500000.5 292
107.900 79208.0 46
109.100 173267.5 101
110.800 14851.5 9
114.900 207921.0 121
116.800 34653.5 20
120.100 69307.0 40
123.300 64356.5 38
131.100 99010.0 58
134.200 168317.0 98
135.400 99010.0 58
135.900 123762.5 72
149.400 24752.5 14
150.100 89109.0 52
//