MassBank Record: MSBNK-BAFG-CSL2311095422
ACCESSION: MSBNK-BAFG-CSL2311095422
RECORD_TITLE: 2-(2-Methoxyphenyl)-1H-Benzimidazole; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-(2-Methoxyphenyl)-1H-Benzimidazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C14H12N2O
CH$EXACT_MASS: 224.095
CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2
CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16)
CH$LINK: CAS
6528-85-4
CH$LINK: INCHIKEY
JNFBDHNAZPBWTF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.225 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0fvi-7900000000-31ffe5ae5184b4860fcf
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
51.0289 10.5 214
52.0248 1 20
52.0367 0.7 14
64.0342 2.5 50
64.0568 0.7 14
65.0301 0.7 14
65.0437 49 999
66.0371 0.8 16
74.018 2.5 50
74.0395 0.5 10
75.0124 0.6 12
75.0258 8.9 181
76.0204 1.9 38
76.034 11.4 232
77.0419 38.8 791
77.0881 0.7 14
78.0364 2.1 42
78.0485 1.3 26
87.0261 0.5 10
88.0307 0.6 12
89.0415 1.9 38
90.0363 2.7 55
91.0428 7.2 146
92.0509 14.9 303
99.0231 0.6 12
101.0391 4.8 97
102.0347 18.7 381
103.0426 22.8 464
104.0504 4.2 85
105.0438 0.7 14
113.038 0.7 14
114.0332 0.8 16
114.0466 0.7 14
115.041 1 20
115.0525 1 20
116.0497 1.9 38
117.0574 0.8 16
118.0514 2.4 48
119.06 1.6 32
125.037 1.8 36
126.0466 4.6 93
127.0538 10.1 205
128.049 13.7 279
129.0453 7.6 154
129.0564 6.5 132
130.0404 2.3 46
130.0635 2.1 42
131.0595 5.3 108
132.0702 0.7 14
140.0485 1.8 36
141.0617 0.7 14
142.0516 2.5 50
143.0597 8.2 167
151.0423 0.5 10
152.0476 3.6 73
153.0564 6.7 136
154.0643 7.9 161
155.06 11.8 240
156.0666 2.6 53
156.0844 0.8 16
164.0506 0.6 12
167.0679 0.6 12
168.0685 1.6 32
169.0777 1.1 22
179.0596 12.7 258
180.0667 7.8 159
181.0753 11.5 234
//