ACCESSION: MSBNK-RIKEN_IMS-LQB00744
RECORD_TITLE: SM d36:1; 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 small intestine; TwoDicalId=205; MgfFile=160907_Small_Intestine_EPA_Neg_08; MgfId=1289

CH$NAME: SM d36:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₁H₈₃N₂O₆P
CH$EXACT_MASS: 730.598867
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+
CH$LINK: INCHIKEY LKQLRGMMMAHREN-NWBJSICCSA-N
CH$LINK: PUBCHEM CID:5353953

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 9.795351
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 789.6096

PK$SPLASH: splash10-014i-0000000900-1ab2558a4e7743c9da62
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  78.959 180 17
  122.984 16 1
  152.994 13 1
  168.042 707 68
  281.252 15 1
  282.253 17 1
  283.262 65 6
  284.266 65 6
  400.634 7 0
  417.252 12 1
  418.242 13 1
  419.244 16 1
  420.259 31 3
  426.442 7 0
  437.264 10 0
  438.276 13 1
  449.316 39 3
  468.774 6 0
  644.486 29 2
  644.524 14 1
  670.524 17 1
  702.509 77 7
  702.529 37 3
  713.332 30 2
  714.631 13 1
  715.51 44 4
  715.572 10290 999
  716.572 49 4
  730.511 16 1
  730.533 50 4
  743.588 22 2
  789.526 64 6
  789.559 87 8
  789.601 149 14
  789.622 112 10
  789.665 16 1
//