MassBank Record: MSBNK-BAFG-CSL2311108796
ACCESSION: MSBNK-BAFG-CSL2311108796
RECORD_TITLE: 2-(2-Hydroxyphenyl)-1H-benzimidazole; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
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$NAME: 2-(2-Hydroxyphenyl)-1H-benzimidazole
CH$COMPOUND_CLASS: Industrial_process; Pharmaceutical
CH$FORMULA: C13H10N2O
CH$EXACT_MASS: 210.0793
CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2
CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H
CH$LINK: CAS
2963-66-8
CH$LINK: INCHIKEY
IOJWAAXMYYMGMG-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 211.0866
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: splash10-016r-9700000000-c47cdaa3c1d5dc94458a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
52.0307 1.4 40
64.0353 2.8 81
65.0459 34.3 999
66.0419 0.6 17
66.0519 0.6 17
74.0213 2.9 84
75.0277 6 174
76.0299 5.9 171
77.0443 13.3 387
78.0397 1.4 40
86.0189 1 29
87.0269 1.8 52
88.0234 0.8 23
88.0358 1.1 32
89.0427 3.4 99
90.037 0.8 23
90.0463 0.6 17
91.0452 4.5 131
92.0537 3.8 110
98.0191 0.5 14
101.0386 2 58
102.0363 7.2 209
103.0444 3.6 104
104.0521 1.5 43
111.0243 0.4 11
112.0232 0.5 14
113.0402 3 87
114.0381 1.9 55
114.0493 0.4 11
115.0435 1.1 32
115.0577 0.7 20
116.0506 0.6 17
118.0533 2.2 64
119.062 0.9 26
126.0453 2 58
127.0553 3.6 104
128.0509 3.2 93
129.0476 2.5 72
130.0389 0.5 14
130.0649 0.6 17
131.0605 1.7 49
137.0398 3.2 93
138.0386 1.3 37
138.0474 0.5 14
139.0499 0.7 20
139.0596 1 29
140.0499 2.7 78
141.0554 0.4 11
142.0532 0.6 17
143.062 1.4 40
152.0521 1.2 34
153.0577 1.8 52
154.0656 2.6 75
155.0605 1.8 52
156.0665 0.4 11
164.048 5.8 168
165.0454 1 29
167.0596 0.8 23
168.0691 0.9 26
179.0609 2.3 66
180.0687 1.8 52
181.0765 3.3 96
//