ACCESSION: MSBNK-Antwerp_Univ-METOX_N101306_FB57
RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1615
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 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$FOCUSED_ION: BASE_PEAK 424.3439
MS$FOCUSED_ION: PRECURSOR_M/Z 424.3421
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 321291
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: splash10-000i-9000000000-63bc8451de5d0cc7e550
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0497 C4H7O+ 1 71.0491 7.88
79.054 C6H7+ 1 79.0542 -3.47
81.07 C6H9+ 1 81.0699 1.6
83.0481 C5H7O+ 1 83.0491 -12.23
83.0858 C6H11+ 1 83.0855 3.24
85.0285 C4H5O2+ 1 85.0284 0.77
91.0536 C7H7+ 1 91.0542 -6.82
93.0713 C7H9+ 1 93.0699 15.8
95.0852 C7H11+ 1 95.0855 -3.62
97.0635 C6H9O+ 1 97.0648 -13.69
97.1016 C7H13+ 1 97.1012 4.37
105.0699 C8H9+ 1 105.0699 0.52
107.0857 C8H11+ 1 107.0855 1.48
109.1009 C8H13+ 1 109.1012 -2.38
117.0705 C9H9+ 1 117.0699 5.56
119.0842 C9H11+ 1 119.0855 -10.72
121.1001 C9H13+ 1 121.1012 -8.66
123.1166 C9H15+ 1 123.1168 -1.78
129.0775 C6H11NO2+ 1 129.0784 -7.17
133.1008 C10H13+ 1 133.1012 -3.08
135.08 C9H11O+ 1 135.0804 -2.91
135.1169 C10H15+ 1 135.1168 0.45
137.0965 C9H13O+ 1 137.0961 2.82
137.1326 C10H17+ 1 137.1325 0.85
144.1016 C7H14NO2+ 1 144.1019 -2.03
147.1148 C11H15+ 1 147.1168 -13.6
165.1272 C11H17O+ 1 165.1274 -1.46
169.0855 C9H13O3+ 2 169.0859 -2.4
177.1295 C12H17O+ 1 177.1274 11.69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
71.0497 167.5 2
79.054 1702.4 28
81.07 4368 73
83.0481 231.8 3
83.0858 1319.6 22
85.0285 59595.7 999
91.0536 1089.9 18
93.0713 882.9 14
95.0852 2751.4 46
97.0635 269.9 4
97.1016 281.1 4
105.0699 304.3 5
107.0857 792.9 13
109.1009 765.4 12
117.0705 115 1
119.0842 468 7
121.1001 124 2
123.1166 311.9 5
129.0775 722.3 12
133.1008 271.3 4
135.08 95.4 1
135.1169 113.9 1
137.0965 79.4 1
137.1326 142.7 2
144.1016 2198.3 36
147.1148 162.7 2
165.1272 126.6 2
169.0855 176.1 2
177.1295 108.6 1
//
