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MassBank Record: MSBNK-Antwerp_Univ-AN116327

2-Ethyl-4-hydroxyhexylsalicylate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN116327
RECORD_TITLE: 2-Ethyl-4-hydroxyhexylsalicylate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M-H]-
DATE: 2021.08.06
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1163
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2-Ethyl-4-hydroxyhexylsalicylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H22O4
CH$EXACT_MASS: 266.1518
CH$SMILES: CCC(O)CC(CC)COC(=O)c1ccccc1O
CH$IUPAC: InChI=1S/C15H22O4/c1-3-11(9-12(16)4-2)10-19-15(18)13-7-5-6-8-14(13)17/h5-8,11-12,16-17H,3-4,9-10H2,1-2H3
CH$LINK: INCHIKEY RRYJOTVSZOKNQZ-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1490
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.024 min

MS$FOCUSED_ION: BASE_PEAK 982.9905
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46284.26
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-000i-3900000000-aefa65a97877d91d9468
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0347 C6H5O- 1 93.0346 0.69
  137.0242 C7H5O3- 1 137.0244 -1.63
  143.1076 C8H15O2- 1 143.1078 -1.29
  145.1221 C8H17O2- 1 145.1234 -8.9
  265.1417 C15H21O4- 1 265.1445 -10.71
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.0347 10906.4 426
  137.0242 25519.4 999
  143.1076 406.7 15
  145.1221 320.5 12
  265.1417 467.2 18
//

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