ACCESSION: MSBNK-Eawag-EQ01142705
RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11427

CH$NAME: Eicosatrienoic acid
CH$NAME: Eicosa-11,14,17-trienoic acid
CH$NAME: icosa-11,14,17-trienoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₄O₂
CH$EXACT_MASS: 306.2559
CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O
CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)
CH$LINK: CAS 2091-27-2
CH$LINK: PUBCHEM CID:3210
CH$LINK: INCHIKEY AHANXAKGNAKFSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3098

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.864 min

MS$FOCUSED_ION: BASE_PEAK 329.2449
MS$FOCUSED_ION: PRECURSOR_M/Z 307.2632
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0159-9000000000-642c58d17ed6c7aadffc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.2
  55.0542 C4H7+ 1 55.0542 -0.62
  57.0698 C4H9+ 1 57.0699 -1.54
  65.0383 C5H5+ 1 65.0386 -3.61
  67.0542 C5H7+ 1 67.0542 -0.62
  69.0699 C5H9+ 1 69.0699 -0.03
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0698 C6H9+ 1 81.0699 -0.51
  83.0855 C6H11+ 1 83.0855 -0.39
  91.0544 C7H7+ 1 91.0542 1.57
  93.0697 C7H9+ 1 93.0699 -1.53
  95.0854 C7H11+ 1 95.0855 -0.85
  107.0854 C8H11+ 1 107.0855 -0.89
  109.1012 C8H13+ 1 109.1012 0.64
  121.1008 C9H13+ 1 121.1012 -3.13
  123.1166 C9H15+ 1 123.1168 -1.45
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0386 17482.3 13
  55.0542 229979.6 177
  57.0698 21553.1 16
  65.0383 38720.6 29
  67.0542 1294662.6 999
  69.0699 106538 82
  79.0542 145318.5 112
  81.0698 943912.8 728
  83.0855 23692.9 18
  91.0544 27088.6 20
  93.0697 78263 60
  95.0854 484515.7 373
  107.0854 34626.7 26
  109.1012 99269 76
  121.1008 11050.8 8
  123.1166 8951.8 6
//