ACCESSION: MSBNK-Antwerp_Univ-METOX_N103824_02B7
RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+
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 1038
CH$NAME: 1,2-Dipalmitoyl-rac-glycerol
CH$NAME: 1,2-Dipalmitoyl-sn-glycerol
CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C35H68O5
CH$EXACT_MASS: 568.5067
CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
CH$LINK: CAS
30334-71-5
CH$LINK: CHEBI
82929
CH$LINK: LIPIDMAPS
LMGL02010009
CH$LINK: PUBCHEM
CID:644078
CH$LINK: INCHIKEY
JEJLGIQLPYYGEE-XIFFEERXSA-N
CH$LINK: CHEMSPIDER
559127
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-777
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min
AC$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 591.4978
MS$FOCUSED_ION: PRECURSOR_M/Z 586.5405
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 86290
MS$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$SPLASH: splash10-03di-2019020000-f03b8b8520971439f71d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0858 C5H11+ 1 71.0855 4.33
79.053 C6H7+ 1 79.0542 -15.92
81.0704 C6H9+ 1 81.0699 6.34
81.2449 C3H31N+ 1 81.2451 -2.23
83.0857 C6H11+ 1 83.0855 2.01
85.1008 C6H13+ 1 85.1012 -4.34
95.0837 C7H11+ 1 95.0855 -18.74
97.1004 C7H13+ 1 97.1012 -7.9
99.1188 C7H15+ 1 99.1168 19.73
103.0739 C5H11O2+ 1 103.0754 -14.27
109.1008 C8H13+ 1 109.1012 -3.79
113.0584 C6H9O2+ 1 113.0597 -11.52
123.116 C9H15+ 1 123.1168 -7.02
221.2236 C16H29+ 2 221.2264 -12.52
239.2373 C16H31O+ 1 239.2369 1.45
250.18 C15H24NO2+ 2 250.1802 -0.62
257.2474 C16H33O2+ 1 257.2475 -0.47
263.9799 C18O3+ 1 263.9842 -16.42
311.5332 C15H69NO3+ 2 311.5272 19.11
312.1817 C16H26NO5+ 3 312.1805 3.68
313.2744 C19H37O3+ 2 313.2737 2.29
314.2775 C19H38O3+ 2 314.2815 -12.79
347.0607 C23H9NO3+ 1 347.0577 8.64
474.3092 C32H42O3+ 3 474.3128 -7.61
502.1175 C35H18O4+ 2 502.12 -4.81
551.5039 C35H67O4+ 2 551.5034 0.91
552.5083 C35H68O4+ 2 552.5112 -5.36
586.5279 C35H72NO5+ 1 586.5405 -21.55
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
71.0858 877.3 72
79.053 269.3 22
81.0704 148.1 12
81.2449 32.1 2
83.0857 747.6 61
85.1008 290.6 23
95.0837 471 38
97.1004 302.8 24
99.1188 255.7 21
103.0739 75.5 6
109.1008 619.4 50
113.0584 27.2 2
123.116 503.3 41
221.2236 131.6 10
239.2373 1259.1 103
250.18 187 15
257.2474 401.9 33
263.9799 47.9 3
311.5332 48.5 3
312.1817 21.9 1
313.2744 12156.5 999
314.2775 460.4 37
347.0607 142.2 11
474.3092 74.1 6
502.1175 45.9 3
551.5039 3514.2 288
552.5083 626.7 51
586.5279 77.6 6
//
