ACCESSION: MSBNK-UFZ-WANA245611C9CFPH
RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Velvione
CH$NAME: cyclohexadec-5-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H28O
CH$EXACT_MASS: 236.214015516
CH$SMILES: O=C1CCCCCCCCCCC=CCCC1
CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2
CH$LINK: CAS
35951-24-7
CH$LINK: PUBCHEM
CID:162268
CH$LINK: INCHIKEY
ABRIMXGLNHCLIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26547690
CH$LINK: COMPTOX
DTXSID8047139
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.344 min
MS$FOCUSED_ION: BASE_PEAK 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 665764.06
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-001s-9430000000-8a1cdbb744c91f622938
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.22
57.0698 C4H9+ 1 57.0699 -1.64
67.0542 C5H7+ 1 67.0542 -0.2
69.0699 C5H9+ 1 69.0699 0.25
79.0543 C6H7+ 1 79.0542 0.55
81.07 C6H9+ 1 81.0699 1.52
83.0493 C5H7O+ 1 83.0491 2.44
83.0857 C6H11+ 1 83.0855 1.79
93.0699 C7H9+ 1 93.0699 0.26
95.0857 C7H11+ 1 95.0855 2.07
97.1014 C7H13+ 1 97.1012 2.08
107.0859 C8H11+ 1 107.0855 3.7
109.1014 C8H13+ 1 109.1012 1.67
111.117 C8H15+ 1 111.1168 1.85
121.1014 C9H13+ 1 121.1012 2.19
123.1171 C9H15+ 1 123.1168 2.02
135.1171 C10H15+ 1 135.1168 1.72
137.1328 C10H17+ 1 137.1325 2.35
149.1326 C11H17+ 1 149.1325 1.09
163.1483 C12H19+ 1 163.1481 1.18
169.0078 C14H+ 1 169.0073 3.28
195.1171 C15H15+ 1 195.1168 1.65
208.1247 C16H16+ 1 208.1247 0.3
219.211 C16H27+ 1 219.2107 1.37
237.2217 C16H29O+ 1 237.2213 1.7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0541 9719.5 202
57.0698 2503.7 52
67.0542 15278.1 318
69.0699 10003.1 208
79.0543 2190.4 45
81.07 42063.3 877
83.0493 2530.1 52
83.0857 17346.5 361
93.0699 2250.1 46
95.0857 29339.1 611
97.1014 10211.2 212
107.0859 3499 72
109.1014 17469.1 364
111.117 1797.5 37
121.1014 7773 162
123.1171 16140.9 336
135.1171 7223.8 150
137.1328 7756 161
149.1326 4744.2 98
163.1483 3050.1 63
169.0078 1055.8 22
195.1171 3841 80
208.1247 1572.7 32
219.211 8999.4 187
237.2217 47914.7 999
//
