ACCESSION: MSBNK-Eawag-EQ01142701
RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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: splash10-0a4i-1109000000-5b879f388dda167d4f90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.33
69.0696 C5H9+ 1 69.0699 -4.45
81.0699 C6H9+ 1 81.0699 0.53
83.0856 C6H11+ 1 83.0855 0.62
95.0855 C7H11+ 1 95.0855 -0.61
97.1011 C7H13+ 1 97.1012 -1.2
109.1011 C8H13+ 1 109.1012 -0.83
111.1166 C8H15+ 1 111.1168 -2.47
123.1167 C9H15+ 1 123.1168 -0.7
137.1324 C10H17+ 1 137.1325 -0.72
151.1121 C10H15O+ 1 151.1117 2.34
151.1478 C11H19+ 1 151.1481 -1.86
161.132 C12H17+ 1 161.1325 -2.89
165.1634 C12H21+ 1 165.1638 -2.02
193.1589 C13H21O+ 1 193.1587 0.87
195.1385 C12H19O2+ 1 195.138 2.89
209.1534 C13H21O2+ 1 209.1536 -0.85
223.1687 C14H23O2+ 1 223.1693 -2.62
237.1849 C15H25O2+ 1 237.1849 -0.12
251.2003 C16H27O2+ 1 251.2006 -1.06
265.2157 C17H29O2+ 1 265.2162 -1.73
271.242 C20H31+ 1 271.242 -0.24
289.2524 C20H33O+ 1 289.2526 -0.77
307.2631 C20H35O2+ 1 307.2632 -0.34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
67.0541 33715.1 10
69.0696 8084.8 2
81.0699 99338.7 32
83.0856 33938.6 11
95.0855 146185.4 47
97.1011 41805.8 13
109.1011 173576.7 56
111.1166 29520.6 9
123.1167 196591.7 63
137.1324 112047.2 36
151.1121 10456 3
151.1478 55992.5 18
161.132 6998.9 2
165.1634 22462.3 7
193.1589 29682.4 9
195.1385 13526.1 4
209.1534 20542.1 6
223.1687 34359.1 11
237.1849 42013.7 13
251.2003 44579.5 14
265.2157 23947.8 7
271.242 30758.6 10
289.2524 101309.8 32
307.2631 3070174.5 999
//
