ACCESSION: MSBNK-Athens_Univ-AU501910
RECORD_TITLE: Butyl lactate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M]+
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 5019

CH$NAME: Butyl lactate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₇H₁₄O₃
CH$EXACT_MASS: 146.0943
CH$SMILES: CCCCOC(=O)C(C)O
CH$IUPAC: InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
CH$LINK: CAS 138-22-7
CH$LINK: PUBCHEM CID:8738
CH$LINK: INCHIKEY MRABAEUHTLLEML-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8409

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.605 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 145.9702
MS$FOCUSED_ION: PRECURSOR_M/Z 146.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-004i-9000000000-e2a61a920d85608986f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0146 C6H2+ 1 74.0151 -6.63
  75.0242 C6H3+ 1 75.0229 17.09
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  74.0146 144 479
  75.0242 300 999
//