ACCESSION: MSBNK-RIKEN_IMS-LQB00361
RECORD_TITLE: SM d39:1; 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 heart; TwoDicalId=625; MgfFile=160902_Heart_Control_Neg_01_sute; MgfId=1339

CH$NAME: SM d39:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₄H₈₉N₂O₆P
CH$EXACT_MASS: 772.645817
CH$SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+
CH$LINK: INCHIKEY YXSZOBWVQJIWNE-MHAUTQJVSA-N
CH$LINK: PUBCHEM CID:138309803

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 11.4574
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 831.6547

PK$SPLASH: splash10-0a4i-0000000900-bdf84ffae59b296d8a1e
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.959 92 11
  122.985 17 2
  141.015 8 1
  168.043 385 48
  256.229 6 0
  280.952 6 0
  281.246 6 0
  410.242 6 0
  438.236 8 1
  449.313 16 2
  463.131 6 0
  617.992 6 0
  656.035 9 1
  668.529 6 0
  686.505 12 1
  686.547 41 5
  712.567 19 2
  755.213 41 5
  757.387 10 1
  757.614 7925 999
  757.697 20 2
  757.81 14 1
  757.947 9 1
  758.61 29 3
  758.631 19 2
  771.588 12 1
  772.573 65 8
  831.606 24 3
  831.646 221 27
//