ACCESSION: MSBNK-RIKEN_IMS-LQB00364
RECORD_TITLE: SM d40:1; 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=540; MgfFile=160907_Small_Intestine_AA_Neg_17; MgfId=2135

CH$NAME: SM d40:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₅H₉₁N₂O₆P
CH$EXACT_MASS: 786.661467
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+
CH$LINK: INCHIKEY FJJANLYCZUNFSE-BSKJHSHCSA-N
CH$LINK: PUBCHEM CID:13832231

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 12.21681
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 845.6727

PK$SPLASH: splash10-00di-0000000900-df2539bbcce993bc3b36
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  122.983 20 1
  168.042 642 43
  355.324 23 1
  356.321 30 2
  425.544 20 1
  439.397 20 1
  449.305 20 1
  618.597 45 3
  619.583 80 5
  637.591 50 3
  655.603 20 1
  700.545 60 4
  726.549 20 1
  769.18 62 4
  770.681 32 2
  771.629 14877 999
  771.698 71 4
  772.621 20 1
  786.592 101 6
  798.63 30 2
  799.628 101 6
  799.665 100 6
  845.602 50 3
  845.661 337 22
  845.701 81 5
//