ACCESSION: MSBNK-Antwerp_Univ-METOX_N101306_F638
RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1013
CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine
CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C25H45NO4
CH$EXACT_MASS: 423.3349
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3
CH$LINK: CHEBI
181891
CH$LINK: PUBCHEM
CID:75598966
CH$LINK: INCHIKEY
MJLXQSQYKZWZCB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21238938
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1453
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 424.3436
MS$FOCUSED_ION: PRECURSOR_M/Z 424.3421
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 772950
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-00di-1000900000-163b571eda91f41872fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0548 C6H7+ 1 79.0542 6.93
81.0706 C6H9+ 1 81.0699 8.98
83.0852 C6H11+ 1 83.0855 -4.5
85.0284 C4H5O2+ 1 85.0284 0.46
95.0856 C7H11+ 1 95.0855 0.72
97.1015 C7H13+ 1 97.1012 3.66
105.0693 C8H9+ 1 105.0699 -5.77
107.0847 C8H11+ 1 107.0855 -7.52
109.1027 C8H13+ 1 109.1012 14.37
111.1182 C8H15+ 1 111.1168 12.2
115.109 C7H15O+ 1 115.1117 -24.08
123.1166 C9H15+ 1 123.1168 -1.74
125.0942 C8H13O+ 1 125.0961 -15.51
135.1163 C10H15+ 1 135.1168 -3.8
137.0969 C9H13O+ 1 137.0961 5.86
137.1328 C10H17+ 1 137.1325 2.27
144.1024 C7H14NO2+ 1 144.1019 3.36
147.1158 C11H15+ 1 147.1168 -7.05
149.1328 C11H17+ 1 149.1325 2.29
153.1263 C10H17O+ 1 153.1274 -7.23
161.1315 C12H17+ 1 161.1325 -5.85
165.1634 C12H21+ 1 165.1638 -2.08
169.1215 C10H17O2+ 1 169.1223 -4.96
175.1474 C13H19+ 1 175.1481 -4.3
179.1424 C12H19O+ 1 179.143 -3.32
189.1624 C14H21+ 1 189.1638 -7.44
193.1552 C13H21O+ 1 193.1587 -17.94
207.1727 C14H23O+ 1 207.1743 -7.83
213.1126 C11H17O4+ 2 213.1121 2.22
239.1496 C13H21NO3+ 1 239.1516 -8.53
241.142 C13H21O4+ 2 241.1434 -6.01
245.226 C18H29+ 1 245.2264 -1.65
253.1428 C14H21O4+ 2 253.1434 -2.36
263.2367 C18H31O+ 1 263.2369 -0.82
267.1569 C15H23O4+ 2 267.1591 -8.17
269.176 C15H25O4+ 2 269.1747 4.84
283.1879 C16H27O4+ 2 283.1904 -8.79
365.2692 C22H37O4+ 2 365.2686 1.48
424.3436 C25H46NO4+ 1 424.3421 3.47
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
79.0548 362.2 2
81.0706 696.1 5
83.0852 1514.6 11
85.0284 24044.1 176
95.0856 361 2
97.1015 797.9 5
105.0693 193.5 1
107.0847 345.3 2
109.1027 765 5
111.1182 730.3 5
115.109 201.6 1
123.1166 179.6 1
125.0942 281.5 2
135.1163 202.2 1
137.0969 324.3 2
137.1328 185.4 1
144.1024 1353.5 9
147.1158 269.4 1
149.1328 294.4 2
153.1263 203.3 1
161.1315 312.2 2
165.1634 473.6 3
169.1215 165 1
175.1474 377 2
179.1424 249.5 1
189.1624 456.5 3
193.1552 484 3
207.1727 177.2 1
213.1126 181.1 1
239.1496 150.7 1
241.142 179 1
245.226 647.7 4
253.1428 173.1 1
263.2367 578.2 4
267.1569 152.8 1
269.176 198 1
283.1879 235 1
365.2692 575 4
424.3436 135925.9 999
//
