ACCESSION: MSBNK-RIKEN_IMS-LQB00368
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 spleen; TwoDicalId=2127; MgfFile=160729_spleen_normal_02_Neg; MgfId=1383

CH$NAME: SM d41:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₆H₉₁N₂O₆P
CH$EXACT_MASS: 798.661467
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCC
CH$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/h23-24,37,39,44-45,49H,6-22,25-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b24-23-,39-37+
CH$LINK: INCHIKEY MNOXGTBPCAFFCM-SJWJHEOESA-N
CH$LINK: PUBCHEM CID:138212311

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 11.40931
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 857.6783

PK$SPLASH: splash10-001i-0000000900-56bdc2999c5ae0292e89
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  78.957 52 11
  78.966 12 2
  122.984 20 4
  168.04 183 40
  283.259 13 2
  305.241 20 4
  306.25 14 3
  327.225 4 0
  333.283 4 0
  334.29 4 0
  419.252 4 0
  420.253 7 1
  421.942 4 0
  435.012 4 0
  449.314 11 2
  449.724 5 1
  459.609 4 0
  494.346 12 2
  495.359 2 0
  712.573 10 2
  770.468 9 1
  781.182 8 1
  783.634 4507 999
  783.794 13 2
  784.124 11 2
  784.627 30 6
  784.674 8 1
  797.644 9 1
  798.579 24 5
  798.606 20 4
  857.456 8 1
  857.514 30 6
  857.624 43 9
  857.656 60 13
  857.679 98 21
  857.719 12 2
//