ACCESSION: MSBNK-Eawag-EQ01142702
RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0a5a-9702000000-7b5b94269879196b8267
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 1.18
57.07 C4H9+ 1 57.0699 2.61
67.0542 C5H7+ 1 67.0542 -0.62
69.0699 C5H9+ 1 69.0699 0.53
79.0543 C6H7+ 1 79.0542 0.7
81.0698 C6H9+ 1 81.0699 -0.6
83.0854 C6H11+ 1 83.0855 -1.31
93.0697 C7H9+ 1 93.0699 -2.27
95.0854 C7H11+ 1 95.0855 -0.85
97.1011 C7H13+ 1 97.1012 -0.65
107.0857 C8H11+ 1 107.0855 1.6
109.1011 C8H13+ 1 109.1012 -0.9
111.1167 C8H15+ 1 111.1168 -1.58
119.0855 C9H11+ 1 119.0855 -0.62
121.1014 C9H13+ 1 121.1012 2.1
123.1167 C9H15+ 1 123.1168 -1.14
133.1011 C10H13+ 1 133.1012 -0.21
135.1168 C10H15+ 1 135.1168 -0.41
137.0963 C9H13O+ 1 137.0961 1.68
137.1323 C10H17+ 1 137.1325 -1.16
145.1005 C11H13+ 1 145.1012 -4.37
147.1165 C11H15+ 1 147.1168 -2.31
149.1325 C11H17+ 1 149.1325 -0.09
151.1115 C10H15O+ 1 151.1117 -1.6
151.1476 C11H19+ 1 151.1481 -3.37
165.1638 C12H21+ 1 165.1638 0.11
175.1483 C13H19+ 1 175.1481 1.2
189.1636 C14H21+ 1 189.1638 -0.76
209.1533 C13H21O2+ 1 209.1536 -1.36
223.1692 C14H23O2+ 1 223.1693 -0.36
237.1846 C15H25O2+ 1 237.1849 -1.47
251.1999 C16H27O2+ 1 251.2006 -2.7
265.2166 C17H29O2+ 1 265.2162 1.49
289.2524 C20H33O+ 1 289.2526 -0.77
307.2633 C20H35O2+ 1 307.2632 0.36
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
55.0543 27298.3 40
57.07 7833.5 11
67.0542 346350.9 512
69.0699 72521.3 107
79.0543 9277 13
81.0698 595590.9 881
83.0854 79114.9 117
93.0697 15020.2 22
95.0854 675215.9 999
97.1011 58665.6 86
107.0857 18615.5 27
109.1011 590078.4 873
111.1167 21447.9 31
119.0855 18800.8 27
121.1014 29865.7 44
123.1167 471438.3 697
133.1011 36311.9 53
135.1168 31517.7 46
137.0963 16719.6 24
137.1323 182053.6 269
145.1005 7586.5 11
147.1165 25377.6 37
149.1325 27754.3 41
151.1115 20970.9 31
151.1476 52415.6 77
165.1638 15200.1 22
175.1483 20720.7 30
189.1636 15273.8 22
209.1533 23756.5 35
223.1692 25181.9 37
237.1846 21661.1 32
251.1999 39458.4 58
265.2166 17372.4 25
289.2524 66893.3 98
307.2633 507664.1 751
//
