ACCESSION: MSBNK-RIKEN_IMS-LQB00762
RECORD_TITLE: SM d43:2; 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 spleen; TwoDicalId=2830; MgfFile=160729_spleen_AA_18_Neg; MgfId=1628

CH$NAME: SM d43:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₈H₉₅N₂O₆P
CH$EXACT_MASS: 826.692767
CH$SMILES: CCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h25-26,39,41,46-47,51H,6-24,27-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b26-25-,41-39+
CH$LINK: INCHIKEY PUPRMEGREMBBOX-CQKYAMJZSA-N
CH$LINK: PUBCHEM CID:138239786

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 12.85254
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 885.7028

PK$SPLASH: splash10-03di-0000000090-a54937d588db6a60824f
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  78.958 37 11
  141.018 10 3
  168.043 115 35
  255.234 7 2
  256.242 6 1
  281.249 7 2
  283.252 6 1
  303.234 12 3
  304.236 6 1
  329.242 7 2
  379.373 6 1
  419.252 9 2
  447.717 9 2
  449.318 7 2
  475.689 6 1
  541.712 6 1
  544.192 7 2
  601.272 6 1
  646.603 7 2
  647.625 15 4
  663.658 6 1
  740.588 9 2
  797.651 9 2
  804.578 19 5
  809.123 12 3
  811.623 366 113
  811.641 527 163
  811.672 3218 999
  811.808 9 2
  812.113 11 3
  812.682 8 2
  825.674 10 3
  826.62 21 6
  826.652 26 8
  885.448 6 1
  885.507 20 6
  885.541 14 4
  885.56 26 8
  885.665 33 10
  885.683 38 11
  885.703 79 24
  885.724 60 18
  885.786 7 2
//