ACCESSION: MSBNK-Eawag-EQ01142704
RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-015a-9100000000-f61a8b53f333efbbca51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.42
57.0698 C4H9+ 1 57.0699 -1.27
65.0384 C5H5+ 1 65.0386 -2.32
67.0542 C5H7+ 1 67.0542 -0.62
69.0698 C5H9+ 1 69.0699 -1.35
71.0492 C4H7O+ 1 71.0491 1.07
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 -0.32
83.0854 C6H11+ 1 83.0855 -1.59
85.0648 C5H9O+ 1 85.0648 -0.02
91.0542 C7H7+ 1 91.0542 0.07
93.0697 C7H9+ 1 93.0699 -1.69
95.0854 C7H11+ 1 95.0855 -0.93
97.1011 C7H13+ 1 97.1012 -1.2
105.0698 C8H9+ 1 105.0699 -0.47
107.0854 C8H11+ 1 107.0855 -1.46
109.1011 C8H13+ 1 109.1012 -0.48
119.0857 C9H11+ 1 119.0855 1.43
121.1009 C9H13+ 1 121.1012 -2
123.1166 C9H15+ 1 123.1168 -1.51
131.0852 C10H11+ 1 131.0855 -2.33
137.1327 C10H17+ 1 137.1325 1.84
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0542 147012.1 131
57.0698 21661.3 19
65.0384 14372.2 12
67.0542 1120420.6 999
69.0698 108051 96
71.0492 8506.1 7
79.0542 73642 65
81.0699 942118 840
83.0854 53240.7 47
85.0648 7007.4 6
91.0542 30487 27
93.0697 69843.6 62
95.0854 668455.1 596
97.1011 17269.4 15
105.0698 21371.1 19
107.0854 43257.2 38
109.1011 276293.8 246
119.0857 16161.2 14
121.1009 22404.8 19
123.1166 63778.1 56
131.0852 10288.5 9
137.1327 16177.9 14
//
