ACCESSION: MSBNK-RIKEN_IMS-LQB00764
RECORD_TITLE: SM d34:2; 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 spleen; TwoDicalId=448; MgfFile=160729_spleen_AA_18_Neg; MgfId=663

CH$NAME: SM d34:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₃₉H₇₇N₂O₆P
CH$EXACT_MASS: 701.029
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+
CH$LINK: INCHIKEY RYPRHPLEPBYJJE-CUCSTAJMSA-N
CH$LINK: PUBCHEM CID:138257782

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 8.534179
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 759.5699

PK$SPLASH: splash10-000i-0000009000-b76eb1d327b3a9727a4b
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.951 71 3
  78.959 470 22
  96.968 20 0
  122.983 46 2
  151.73 10 0
  152.991 30 1
  168.042 1706 82
  181.039 11 0
  196.033 10 0
  255.219 35 1
  255.236 80 3
  256.234 30 1
  279.232 45 2
  280.237 25 1
  281.252 50 2
  283.259 40 1
  293.208 30 1
  293.246 50 2
  307.265 20 0
  327.234 20 0
  391.224 21 1
  392.247 16 0
  409.23 20 0
  447.283 50 2
  596.434 16 0
  614.425 30 1
  614.464 30 1
  627.474 25 1
  627.525 60 2
  640.488 26 1
  671.471 10 0
  672.458 65 3
  683.363 46 2
  684.521 21 1
  685.46 117 5
  685.528 20759 999
  685.665 17 0
  685.811 23 1
  685.975 17 0
  686.52 36 1
  686.549 50 2
  700.47 55 2
  700.497 45 2
  700.52 50 2
  741.483 21 1
  759.457 65 3
  759.5 96 4
  759.556 184 8
  759.582 142 6
  759.624 45 2
//