ACCESSION: MSBNK-RIKEN_IMS-LQB00367
RECORD_TITLE: SM d41:1; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse liver; TwoDicalId=195; MgfFile=160824_Liver_DHA_Neg_14; MgfId=1122

CH$NAME: SM d41:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₆H₉₃N₂O₆P
CH$EXACT_MASS: 800.677117
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+
CH$LINK: INCHIKEY SXZWBNWTCVLZJN-NHFVQZBWSA-N
CH$LINK: PUBCHEM CID:138266111

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.88201
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 859.6852

PK$SPLASH: splash10-000i-0000000900-4f3d89d1dbaa3a07fd78
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  78.957 300 8
  122.983 46 1
  125.002 10 0
  141.011 30 0
  154.992 10 0
  168.042 1573 44
  255.233 10 0
  353.334 15 0
  425.069 15 0
  435.297 25 0
  444.038 15 0
  449.319 71 1
  453.107 11 0
  464.254 11 0
  483.539 11 0
  488.133 10 0
  506.326 10 0
  513.356 10 0
  567.841 10 0
  627.523 26 0
  635.626 10 0
  714.549 45 1
  714.594 80 2
  740.586 50 1
  783.145 30 0
  783.169 85 2
  783.221 40 1
  785.457 40 1
  785.65 35628 999
  785.836 26 0
  786.599 30 0
  786.643 100 2
  786.673 63 1
  799.652 30 0
  800.597 70 1
  800.628 120 3
  859.606 40 1
  859.635 127 3
  859.678 993 27
  859.712 316 8
  859.735 96 2
//