ACCESSION: MSBNK-ISAS_Dortmund-IA000370
RECORD_TITLE: LTC4-[d5]; LC-ESI-QTOF; MS2; CE: 10.0; R=N/A; [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 STD_neg_MSMS_1min0232.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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

AC$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 629.327392578125
MS$FOCUSED_ION: PRECURSOR_M/Z 629.327392578125
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0010009000-7a41066f62458ec3556d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  272.08883644895667 272.089 272.089 -0.6010939190076777
  288.0658921659838 288.066 288.0663 -1.4157644132160736
  306.07657116040406 306.077 306.0768 -0.7476541702409495
  611.3196479881126 611.318 611.3175 3.5137029654753493
  629.3271751717482 precursor 629.327408279909 -0.3704084038561212
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  272.08883644895667 514.33805 109
  288.0658921659838 137.03813 23
  306.07657116040406 204.88586 34
  611.3196479881126 101.75625 22
  629.3271751717482 4977.248966666667 999
//