MassBank Record: MSBNK-Keio_Univ-KO009288
ACCESSION: MSBNK-Keio_Univ-KO009288
RECORD_TITLE: Tolmetin; LC-ESI-IT; MS2; m/z: 258; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T044
CH$NAME: Tolmetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H15NO3
CH$EXACT_MASS: 257.10519
CH$SMILES: OC(=O)Cc(c2)n(C)c(c2)C(=O)c(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
CH$LINK: CAS
26171-23-3
CH$LINK: KEGG
C07149
CH$LINK: NIKKAJI
J20.519B
CH$LINK: PUBCHEM
SID:9358
CH$LINK: INCHIKEY
UPSPUYADGBWSHF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2043951
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 258
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-014i-1900000000-3399455ef4fbd98a64d3
PK$ANNOTATION: m/z struct. num formula mass
91.1 1 1 C7H7 91.05478
119.1 1 1 C8H7O 119.04969
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
65.0 2574.82 1
77.0 291.92 1
78.1 2343.41 1
81.2 1433.29 1
91.1 216295.45 46
92.4 558.32 1
93.1 3766.28 1
94.1 318128.22 68
95.3 2853.07 1
96.2 1925.86 1
97.1 607.66 1
107.1 1903.15 1
108.0 727.33 1
109.1 88548.00 19
113.2 1292.85 1
119.1 4675429.31 999
119.9 4928.21 1
120.5 140.51 1
122.1 41196.69 9
125.1 753.54 1
132.9 188.95 1
137.3 592.99 1
149.0 1390.20 1
157.0 1105.61 1
158.1 176.13 1
164.0 425.36 1
166.1 13277.37 3
209.3 170.87 1
212.1 19847.34 4
223.1 208.63 1
234.1 355.14 1
240.1 21960.09 5
241.3 1583.82 1
247.1 744.05 1
257.2 3861.15 1
258.2 14874.36 3
260.4 592.60 1
290.3 253.90 1
//