ACCESSION: MSBNK-Athens_Univ-AU502106
RECORD_TITLE: Vinyl laurate; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5021
CH$NAME: Vinyl laurate
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C14H26O2
CH$EXACT_MASS: 226.1933
CH$SMILES: CCCCCCCCCCCC(=O)OC=C
CH$IUPAC: InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3
CH$LINK: CAS
2146-71-6
CH$LINK: PUBCHEM
CID:75069
CH$LINK: INCHIKEY
GLVVKKSPKXTQRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
67621
AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.344 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 228.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1927
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0
PK$SPLASH: splash10-01tc-0920000000-f11786c505c0a5a1d61e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0848 C9H11+ 1 119.0855 -5.75
123.1165 C9H15+ 1 123.1168 -2.77
129.0911 C7H13O2+ 1 129.091 1.08
133.103 C10H13+ 1 133.1012 13.36
135.1177 C10H15+ 1 135.1168 6.43
137.0974 C9H13O+ 1 137.0961 9.35
141.0912 C8H13O2+ 1 141.091 1.62
147.1182 C11H15+ 1 147.1168 9.14
149.1343 C11H17+ 1 149.1325 12.46
151.1139 C10H15O+ 1 151.1117 14.57
155.1101 C9H15O2+ 1 155.1067 22.28
157.1245 C9H17O2+ 1 157.1223 13.97
163.1516 C12H19+ 1 163.1481 21.56
169.1223 C10H17O2+ 1 169.1223 0.05
171.1417 C10H19O2+ 1 171.138 22.03
173.1365 C13H17+ 1 173.1325 23.36
175.1511 C13H19+ 1 175.1481 16.82
176.1543 C13H20+ 1 176.156 -9.5
181.1622 C12H21O+ 1 181.1587 19.47
185.1549 C11H21O2+ 1 185.1536 7.17
191.1441 C13H19O+ 1 191.143 5.7
191.1789 C14H23+ 1 191.1794 -2.58
193.1609 C13H21O+ 1 193.1587 11.29
193.1928 C14H25+ 1 193.1951 -11.83
194.1697 C13H22O+ 1 194.1665 16.48
197.1944 C13H25O+ 1 197.19 22.42
199.1731 C12H23O2+ 1 199.1693 19.32
207.1378 C13H19O2+ 1 207.138 -0.85
207.1755 C14H23O+ 1 207.1743 5.49
209.1557 C13H21O2+ 1 209.1536 9.83
209.1951 C14H25O+ 1 209.19 24.44
211.169 C13H23O2+ 1 211.1693 -1.35
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
119.0848 132 50
123.1165 140 53
129.0911 412 158
133.103 212 81
135.1177 264 101
137.0974 244 93
141.0912 220 84
147.1182 240 92
149.1343 148 56
151.1139 204 78
155.1101 104 39
157.1245 120 46
163.1516 296 113
169.1223 104 39
171.1417 124 47
173.1365 220 84
175.1511 2600 999
176.1543 196 75
181.1622 116 44
185.1549 300 115
191.1441 124 47
191.1789 136 52
193.1609 1620 622
193.1928 100 38
194.1697 140 53
197.1944 132 50
199.1731 112 43
207.1378 124 47
207.1755 144 55
209.1557 236 90
209.1951 196 75
211.169 1264 485
//
