ACCESSION: MSBNK-RIKEN_IMS-LQB00752
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 kidney; TwoDicalId=144; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=2039

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 12.87914
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 859.6846

PK$SPLASH: splash10-000i-0000000900-14ec126405f6ca172f95
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  78.72 21 0
  78.959 1110 9
  89.021 30 0
  96.972 33 0
  119.036 20 0
  122.983 183 1
  122.991 61 0
  125.0 30 0
  141.015 20 0
  145.935 20 0
  167.521 93 0
  168.042 3784 31
  353.341 53 0
  429.738 30 0
  431.313 30 0
  441.073 30 0
  441.165 35 0
  446.552 30 0
  449.298 142 1
  449.321 224 1
  453.173 33 0
  633.59 70 0
  633.645 30 0
  651.602 40 0
  714.546 133 1
  714.579 215 1
  740.595 100 0
  740.626 50 0
  783.139 131 1
  783.172 244 2
  783.226 60 0
  783.709 63 0
  785.503 60 0
  785.648 120058 999
  786.238 88 0
  786.37 57 0
  786.622 141 1
  786.653 187 1
  786.672 141 1
  799.662 65 0
  800.586 326 2
  800.618 572 4
  800.651 102 0
  812.658 93 0
  813.643 214 1
  813.666 122 1
  813.689 122 1
  859.674 3588 29
  859.71 1124 9
//