MassBank Record: MSBNK-BAFG-CSL2311109724
ACCESSION: MSBNK-BAFG-CSL2311109724
RECORD_TITLE: 1-Amino-3-phenoxy-2-propanol; LC-ESI-QTOF; MS2; 20 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$NAME: 1-Amino-3-phenoxy-2-propanol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C9H13NO2
CH$EXACT_MASS: 167.0946
CH$SMILES: C1=CC=C(C=C1)OCC(CN)O
CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2
CH$LINK: CAS
4287-19-8
CH$LINK: INCHIKEY
JZEHWMUIAKALDN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 4.753 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 168.1019
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: splash10-0api-3900000000-24526e14cd0f72265203
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
44.049 0.7 11
56.0493 30 514
74.0599 22.9 392
77.0384 4.7 80
79.054 6 102
91.0535 0.6 10
95.0494 0.8 13
103.0525 0.7 11
105.07 27.6 472
107.0491 34.1 584
115.0533 0.7 11
121.0641 4.9 83
133.065 53.6 918
150.0907 4.3 73
168.1022 58.3 999
//