ACCESSION: MSBNK-RIKEN_IMS-LQB00736
RECORD_TITLE: SM d40:0; LC-ESI-QTOF; MS2
DATE: 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 lung; TwoDicalId=1290; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=1732

CH$NAME: SM d40:0
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₅H₉₃N₂O₆P
CH$EXACT_MASS: 789.2230000000001
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h43-44,48H,6-42H2,1-5H3,(H-,46,49,50,51)
CH$LINK: INCHIKEY FONAXCRWZQFJHY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:74978595

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 12.78022
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 847.6848

PK$SPLASH: splash10-00di-0000000900-0f1ae3ae31bffbbd6aca
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.959 121 17
  122.99 10 1
  168.043 300 44
  228.224 10 1
  281.256 10 1
  284.255 16 2
  328.238 15 2
  340.352 10 1
  393.041 10 1
  428.25 10 1
  445.998 10 1
  525.971 11 1
  655.547 20 2
  771.214 50 7
  773.577 158 23
  773.62 1794 266
  773.65 6738 999
  774.652 25 3
  786.675 47 6
  787.67 12 1
  788.623 65 9
  797.654 33 4
  801.658 55 8
  847.58 45 6
  847.613 45 6
  847.658 126 18
  847.688 177 26
  847.724 60 8
  847.75 25 3
//