ACCESSION: MSBNK-Antwerp_Univ-METOX_N101306_EF88
RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1680
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$FOCUSED_ION: BASE_PEAK 424.3438
MS$FOCUSED_ION: PRECURSOR_M/Z 424.3421
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 510464
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-9200300000-3b18ae82710dd3850806
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0857 C5H11+ 1 71.0855 2.99
79.0543 C6H7+ 1 79.0542 1.25
81.0703 C6H9+ 1 81.0699 4.93
83.0856 C6H11+ 1 83.0855 0.58
85.0286 C4H5O2+ 1 85.0284 2.83
93.0699 C7H9+ 1 93.0699 0.15
95.0852 C7H11+ 1 95.0855 -3.26
97.0652 C6H9O+ 1 97.0648 4.28
97.1013 C7H13+ 1 97.1012 1.74
99.0795 C6H11O+ 1 99.0804 -9.35
103.0394 C4H7O3+ 2 103.039 4.16
105.0699 C8H9+ 1 105.0699 0.63
107.0856 C8H11+ 1 107.0855 0.71
109.0654 C7H9O+ 1 109.0648 5.69
109.1003 C8H13+ 1 109.1012 -8.23
111.0794 C7H11O+ 1 111.0804 -9.48
111.1158 C8H15+ 1 111.1168 -9.61
115.0729 C6H11O2+ 1 115.0754 -21.31
119.0857 C9H11+ 1 119.0855 1.21
121.1008 C9H13+ 1 121.1012 -3.33
123.08 C8H11O+ 1 123.0804 -3.62
123.1146 C9H15+ 1 123.1168 -18.41
125.0959 C8H13O+ 1 125.0961 -1.83
129.0778 C6H11NO2+ 1 129.0784 -5.22
133.1004 C10H13+ 1 133.1012 -6.06
135.1157 C10H15+ 1 135.1168 -8.26
137.0931 C9H13O+ 1 137.0961 -21.89
137.1323 C10H17+ 1 137.1325 -1.51
139.1117 C9H15O+ 1 139.1117 -0.5
139.148 C10H19+ 1 139.1481 -0.57
144.1024 C7H14NO2+ 1 144.1019 3.19
145.1029 C11H13+ 1 145.1012 11.67
147.1173 C11H15+ 1 147.1168 2.98
148.1156 C10H14N+ 1 148.1121 23.59
149.1313 C11H17+ 1 149.1325 -7.63
151.1127 C10H15O+ 1 151.1117 6.25
151.1469 C11H19+ 1 151.1481 -7.93
153.1275 C10H17O+ 1 153.1274 0.65
157.0145 C9H3NO2+ 1 157.0158 -8.31
157.0495 C7H9O4+ 2 157.0495 -0.15
161.1324 C12H17+ 1 161.1325 -0.27
162.1114 C7H16NO3+ 1 162.1125 -6.45
163.1127 C11H15O+ 1 163.1117 6.13
163.1473 C12H19+ 1 163.1481 -4.99
165.1639 C12H21+ 1 165.1638 0.81
167.1423 C11H19O+ 1 167.143 -4.62
169.12 C10H17O2+ 1 169.1223 -13.4
171.1357 C10H19O2+ 1 171.138 -12.97
175.1496 C13H19+ 1 175.1481 8.18
177.163 C13H21+ 1 177.1638 -4.54
179.1435 C12H19O+ 1 179.143 2.58
181.1568 C12H21O+ 1 181.1587 -10.36
183.1356 C11H19O2+ 1 183.138 -12.89
189.162 C14H21+ 1 189.1638 -9.41
195.135 C12H19O2+ 1 195.138 -15.23
201.1626 C15H21+ 1 201.1638 -6.04
203.1787 C15H23+ 1 203.1794 -3.66
205.1924 C15H25+ 1 205.1951 -12.97
207.1725 C14H23O+ 1 207.1743 -8.74
211.1032 C14H13NO+ 1 211.0992 19.24
239.1277 C13H19O4+ 2 239.1278 -0.19
241.1448 C16H19NO+ 2 241.1461 -5.38
245.2261 C18H29+ 1 245.2264 -1.05
253.1442 C14H21O4+ 2 253.1434 2.87
255.1697 C18H23O+ 1 255.1743 -18.3
263.2371 C18H31O+ 1 263.2369 0.49
264.245 C18H32O+ 1 264.2448 1.04
267.1644 C18H21NO+ 2 267.1618 10
269.1735 C15H25O4+ 2 269.1747 -4.62
281.1752 C16H25O4+ 2 281.1747 1.53
283.1915 C16H27O4+ 2 283.1904 3.96
295.1893 C17H27O4+ 2 295.1904 -3.69
309.2051 C18H29O4+ 2 309.206 -2.98
311.2218 C18H31O4+ 2 311.2217 0.3
335.2551 C21H35O3+ 2 335.2581 -8.75
424.3431 C25H46NO4+ 1 424.3421 2.17
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
71.0857 284.3 4
79.0543 373 5
81.0703 2631 42
83.0856 4057.6 65
85.0286 62239.3 999
93.0699 805.1 12
95.0852 2384.5 38
97.0652 336.7 5
97.1013 2465.2 39
99.0795 323.4 5
103.0394 379.4 6
105.0699 214.5 3
107.0856 352.9 5
109.0654 190.2 3
109.1003 1310.6 21
111.0794 140.1 2
111.1158 249 3
115.0729 72.5 1
119.0857 361.3 5
121.1008 792 12
123.08 200.2 3
123.1146 525.4 8
125.0959 401.8 6
129.0778 99.4 1
133.1004 829 13
135.1157 1122.6 18
137.0931 126 2
137.1323 458.7 7
139.1117 175.2 2
139.148 106.7 1
144.1024 3186.3 51
145.1029 323.6 5
147.1173 625.3 10
148.1156 104.8 1
149.1313 495 7
151.1127 388 6
151.1469 321.8 5
153.1275 370.6 5
157.0145 86.2 1
157.0495 672.5 10
161.1324 623.5 10
162.1114 120.5 1
163.1127 89.1 1
163.1473 252.2 4
165.1639 182.8 2
167.1423 83.4 1
169.12 118 1
171.1357 135.6 2
175.1496 503.1 8
177.163 64.7 1
179.1435 137.4 2
181.1568 88 1
183.1356 86.1 1
189.162 401 6
195.135 121.2 1
201.1626 84.7 1
203.1787 85 1
205.1924 101.4 1
207.1725 107 1
211.1032 117 1
239.1277 105.8 1
241.1448 316.9 5
245.2261 929.1 14
253.1442 323.5 5
255.1697 125.2 2
263.2371 679.3 10
264.245 97.1 1
267.1644 143.7 2
269.1735 529.7 8
281.1752 282.2 4
283.1915 68.7 1
295.1893 114.9 1
309.2051 483.9 7
311.2218 172 2
335.2551 68.3 1
424.3431 28494.1 457
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