ACCESSION: MSBNK-Eawag-EQ01142703
RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-067j-9300000000-1ba25369f70b4a434976
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.76
57.0699 C4H9+ 1 57.0699 -0.27
67.0542 C5H7+ 1 67.0542 -0.62
69.0698 C5H9+ 1 69.0699 -1.13
79.0541 C6H7+ 1 79.0542 -1.42
81.0698 C6H9+ 1 81.0699 -0.41
83.0855 C6H11+ 1 83.0855 -0.85
93.0698 C7H9+ 1 93.0699 -0.46
95.0855 C7H11+ 1 95.0855 -0.61
97.0645 C6H9O+ 1 97.0648 -3.16
97.101 C7H13+ 1 97.1012 -1.83
105.0697 C8H9+ 1 105.0699 -1.71
107.0852 C8H11+ 1 107.0855 -2.67
109.1011 C8H13+ 1 109.1012 -0.83
119.0855 C9H11+ 1 119.0855 -0.17
121.1013 C9H13+ 1 121.1012 0.84
123.1168 C9H15+ 1 123.1168 -0.52
131.0852 C10H11+ 1 131.0855 -2.68
133.101 C10H13+ 1 133.1012 -1.02
135.1172 C10H15+ 1 135.1168 2.75
137.0961 C9H13O+ 1 137.0961 0.13
137.1323 C10H17+ 1 137.1325 -1.5
147.1169 C11H15+ 1 147.1168 0.29
149.1323 C11H17+ 1 149.1325 -1.11
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0542 79288.6 88
57.0699 28801.8 32
67.0542 819038.8 918
69.0698 122934.7 137
79.0541 25190.6 28
81.0698 891274.6 999
83.0855 67245.6 75
93.0698 29566.2 33
95.0855 790572.2 886
97.0645 12349.4 13
97.101 57340.8 64
105.0697 15025.4 16
107.0852 37380.9 41
109.1011 548996.8 615
119.0855 20721.5 23
121.1013 40789.2 45
123.1168 223032.8 249
131.0852 11901.1 13
133.101 40185.5 45
135.1172 31035.7 34
137.0961 12677.6 14
137.1323 68077.5 76
147.1169 19350.1 21
149.1323 17770.8 19
//
