ACCESSION: MSBNK-ISAS_Dortmund-IA000152
RECORD_TITLE: LTC4-[d5]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]-
DATE: 2018.11.21
AUTHORS: Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0000163.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]
CH$NAME: LTC4-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C30H47N3O9S
CH$EXACT_MASS: 625.3033
CH$SMILES: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
CH$IUPAC: InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
CH$LINK: CHEBI
CHEBI:16978
CH$LINK: LIPIDMAPS
LMFA03020003
CH$LINK: INCHIKEY
GWNVDXQDILPJIG-NXOLIXFESA-N
CH$LINK: PUBCHEM
CID:5280493
CH$LINK: COMPTOX
DTXSID00903946
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 629.328
MS$FOCUSED_ION: PRECURSOR_M/Z 629.328
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002f-0970000000-b2344ffd19cdbed97fb4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
128.03551864624023 128.036 128.0355 0.1456333612254986
143.04635429382324 143.046 143.0464 -0.31951993733054745
210.08870601654053 210.089 210.0887 0.028638096854647396
254.07852745056152 254.079 254.0785 0.10803968668071119
272.08913803100586 272.089 272.089 0.5073009414593725
288.06639671325684 288.066 288.0663 0.3357326310765175
306.07690048217773 306.077 306.0768 0.32829073534104286
513.2803955078125 513.280 513.2803 0.18607340373067927
611.3179244995117 611.318 611.3175 0.6944010464665211
629.3280792236328 precursor 629.327408279909 1.066128242546754
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
128.03551864624023 13149400.125 643
143.04635429382324 20439599.75 998
210.08870601654053 9118115.5625 444
254.07852745056152 8358545.9375 407
272.08913803100586 8830895.7625 429
288.06639671325684 282182.43937499996 13
306.07690048217773 937422.94375 45
513.2803955078125 128735.76893749998 6
611.3179244995117 74765.365125 3
629.3280792236328 69692.81412499999 3
//
