ACCESSION: MSBNK-Athens_Univ-AU507403
RECORD_TITLE: Propyl 4-hydroxybenzoate; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5074

CH$NAME: Propyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₂O₃
CH$EXACT_MASS: 180.0786
CH$SMILES: CCCOC(=O)C1=CC=C(C=C1)O
CH$IUPAC: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
CH$LINK: CAS 94-13-3
CH$LINK: CHEBI 32063
CH$LINK: KEGG D01422
CH$LINK: PUBCHEM CID:7175
CH$LINK: INCHIKEY QELSKZZBTMNZEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6907

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.252 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 181.0796
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-0udi-0900000000-508bc2aec0644e360991
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
152.0433 C8H8O3+ 1 152.0468 -23.2
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
152.0433 792 999
//