ACCESSION: MSBNK-RIKEN_IMS-LQB00383
RECORD_TITLE: SM d41:2; 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 kidney; TwoDicalId=1148; MgfFile=160827_Kidney_normal_Neg_03; MgfId=1877

CH$NAME: SM d41:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₆H₉₁N₂O₆P
CH$EXACT_MASS: 798.661467
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C46H91N2O6P/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/h29,31,37,39,44-45,49H,6-28,30,32-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b31-29+,39-37+
CH$LINK: INCHIKEY PENYJGUXTJATDH-NBGJCBSLSA-N
CH$LINK: PUBCHEM CID:138234396

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 11.71031
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 857.6688

PK$SPLASH: splash10-001i-0000000900-d27460d71208f6b06874
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.959 152 10
  78.972 12 0
  96.969 6 0
  122.987 16 1
  141.017 16 1
  168.042 555 37
  183.014 5 0
  281.245 9 0
  283.267 12 0
  309.278 12 0
  447.282 16 1
  447.302 20 1
  482.733 4 0
  485.95 4 0
  498.238 4 0
  513.98 4 0
  558.376 4 0
  630.577 4 0
  636.586 4 0
  649.575 8 0
  653.949 4 0
  654.59 4 0
  694.55 13 0
  712.54 20 1
  712.577 10 0
  738.554 21 1
  781.134 38 2
  781.183 10 0
  783.485 11 0
  783.536 32 2
  783.621 14922 999
  783.7 90 6
  783.76 12 0
  783.83 16 1
  784.574 15 1
  784.626 32 2
  784.66 10 0
  797.642 28 1
  798.543 28 1
  798.572 58 3
  798.598 24 1
  811.568 11 0
  811.614 12 0
  811.652 24 1
  857.607 52 3
  857.655 489 32
  857.707 20 1
//