ACCESSION: MSBNK-RIKEN_IMS-LQB00757
RECORD_TITLE: SM d42:2; 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=89; MgfFile=160729_spleen_normal_02_Neg_never; MgfId=1629

CH$NAME: SM d42:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₇H₉₃N₂O₆P
CH$EXACT_MASS: 813.245
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C47H93N2O6P/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/h24-25,38,40,45-46,50H,6-23,26-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b25-24-,40-38+
CH$LINK: INCHIKEY SUTDVWUQTJGTCQ-IMMYYDDQSA-N
CH$LINK: PUBCHEM CID:138265057

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 12.15254
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 871.6889

PK$SPLASH: splash10-0002-0000000900-d0ef1d8bcb820c8b9c5e
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.958 1232 8
  96.973 20 0
  122.985 244 1
  125.002 41 0
  167.522 41 0
  167.634 27 0
  168.042 4498 31
  247.226 20 0
  278.18 20 0
  365.336 30 0
  431.304 40 0
  436.167 30 0
  441.824 30 0
  449.304 162 1
  449.323 173 1
  452.466 30 0
  458.729 30 0
  478.767 23 0
  489.475 30 0
  493.51 20 0
  494.1 20 0
  495.969 20 0
  496.027 23 0
  500.17 20 0
  506.102 20 0
  514.366 43 0
  516.574 30 0
  550.33 20 0
  557.398 20 0
  612.747 30 0
  708.56 110 0
  726.557 61 0
  726.574 141 0
  726.606 132 0
  752.591 162 1
  771.627 212 1
  795.126 255 1
  795.153 184 1
  795.191 124 0
  796.718 103 0
  797.472 148 1
  797.653 143651 999
  798.355 86 0
  798.666 164 1
  798.7 71 0
  812.615 1162 8
  812.653 224 1
  871.62 239 1
  871.664 1551 10
  871.698 3824 26
//