ACCESSION: MSBNK-RIKEN_IMS-LQB00737
RECORD_TITLE: SM d42:1; 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 spleen; TwoDicalId=892; MgfFile=160729_spleen_normal_05_Neg; MgfId=1617

CH$NAME: SM d42:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₇H₉₅N₂O₆P
CH$EXACT_MASS: 814.692767
CH$SMILES: CCCCCCCCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h24-25,45-46,50H,6-23,26-44H2,1-5H3,(H-,48,51,52,53)/b25-24-
CH$LINK: INCHIKEY CNOYRXOCCCZZGR-IZHYLOQSSA-N
CH$LINK: PUBCHEM CID:138136899

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 12.75413
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 873.7062

PK$SPLASH: splash10-0002-0000000900-f8c6c44694d9f2f74588
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  78.959 101 8
  89.015 10 0
  89.025 47 3
  111.004 4 0
  122.986 23 1
  167.523 7 0
  168.042 474 37
  227.199 10 0
  255.227 11 0
  263.237 4 0
  281.247 12 0
  327.238 5 0
  328.239 5 0
  339.323 4 0
  366.344 11 0
  367.36 2 0
  368.358 5 0
  445.328 4 0
  451.327 20 1
  514.37 4 0
  608.917 3 0
  620.599 13 1
  621.574 8 0
  621.595 12 0
  621.622 11 0
  645.613 3 0
  646.613 7 0
  649.626 6 0
  651.635 4 0
  653.635 6 0
  663.968 3 0
  710.586 13 1
  726.57 10 0
  726.619 7 0
  728.562 13 1
  728.605 23 1
  741.613 7 0
  754.616 9 0
  783.652 23 1
  783.688 11 0
  797.084 6 0
  797.12 19 1
  797.196 11 0
  798.629 11 0
  798.666 6 0
  799.599 97 7
  799.671 12536 999
  799.753 64 5
  799.922 7 0
  800.081 7 0
  800.628 12 0
  800.663 69 5
  800.692 21 1
  800.715 15 1
  800.995 8 0
  811.691 6 0
  813.636 12 0
  813.687 28 2
  814.582 12 0
  814.61 29 2
  814.635 50 3
  814.656 34 2
  873.605 14 1
  873.658 90 7
  873.684 140 11
  873.717 524 41
  874.717 10 0
//