ACCESSION: MSBNK-RIKEN_IMS-LQB00771
RECORD_TITLE: SM d42:3; 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 kidney; TwoDicalId=313; MgfFile=160827_Kidney_normal_Neg_03; MgfId=1806

CH$NAME: SM d42:3
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₇H₉₁N₂O₆P
CH$EXACT_MASS: 810.661467
CH$SMILES: CCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C47H91N2O6P/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/h24-25,30,32,38,40,45-46,50H,6-23,26-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b25-24-,32-30+,40-38+
CH$LINK: INCHIKEY BLBKGYQIQUVNRP-CLQBYUGCSA-N
CH$LINK: PUBCHEM CID:138127665

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 11.0584
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 869.6702

PK$SPLASH: splash10-0002-0000000900-74176270f2917c9988a3
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  78.96 466 9
  96.969 10 0
  122.985 80 1
  141.018 4 0
  167.521 10 0
  168.042 1721 35
  196.034 4 0
  255.228 5 0
  281.248 5 0
  283.265 9 0
  284.261 4 0
  303.236 5 0
  363.318 5 0
  365.342 15 0
  419.252 4 0
  438.304 4 0
  444.846 5 0
  445.485 7 0
  447.265 7 0
  447.291 59 1
  449.299 14 0
  449.316 18 0
  458.299 4 0
  481.206 4 0
  483.284 3 0
  509.937 3 0
  514.356 10 0
  514.498 3 0
  553.257 4 0
  643.561 7 0
  706.519 14 0
  706.556 24 0
  724.525 29 0
  724.554 96 1
  724.612 7 0
  750.535 15 0
  750.563 47 0
  750.607 15 0
  793.024 7 0
  793.068 34 0
  793.092 33 0
  793.112 98 2
  793.153 27 0
  794.69 10 0
  795.46 8 0
  795.53 46 0
  795.62 48867 999
  795.709 89 1
  796.106 9 0
  796.154 7 0
  796.593 35 0
  796.626 91 1
  796.658 37 0
  797.614 11 0
  809.578 12 0
  809.624 11 0
  809.657 9 0
  810.581 309 6
  810.616 42 0
  823.599 7 0
  823.635 24 0
  857.569 5 0
  869.478 12 0
  869.658 1555 31
  869.745 13 0
  873.732 5 0
//