ACCESSION: MSBNK-Eawag-EQ01142706
RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0159-9000000000-ef0351d6642d9ee1965e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.09
  55.0542 C4H7+ 1 55.0542 -0.21
  57.0698 C4H9+ 1 57.0699 -0.94
  65.0386 C5H5+ 1 65.0386 0.61
  67.0542 C5H7+ 1 67.0542 -0.39
  69.0699 C5H9+ 1 69.0699 0.41
  79.0542 C6H7+ 1 79.0542 0.12
  81.0699 C6H9+ 1 81.0699 -0.13
  91.0543 C7H7+ 1 91.0542 1.24
  93.0699 C7H9+ 1 93.0699 -0.22
  95.0493 C6H7O+ 1 95.0491 1.73
  95.0855 C7H11+ 1 95.0855 -0.04
  105.0701 C8H9+ 1 105.0699 1.7
  107.0856 C8H11+ 1 107.0855 1.1
  109.101 C8H13+ 1 109.1012 -1.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 40966.2 33
  55.0542 265375.2 216
  57.0698 18233.8 14
  65.0386 55838.5 45
  67.0542 1224099.2 999
  69.0699 65192.6 53
  79.0542 248612.8 202
  81.0699 694931.9 567
  91.0543 43624 35
  93.0699 65418.4 53
  95.0493 13008.5 10
  95.0855 251499.8 205
  105.0701 24680.1 20
  107.0856 8243.4 6
  109.101 39736.2 32
//