ACCESSION: MSBNK-RIKEN_IMS-LQB00738
RECORD_TITLE: SM d42:1; 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 lung; TwoDicalId=402; MgfFile=160901_Lung_normal_Neg_02; MgfId=1534

CH$NAME: SM d42:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₇H₉₅N₂O₆P
CH$EXACT_MASS: 815.261
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 12.79771
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 873.6989

PK$SPLASH: splash10-0002-0000000930-3283cf890c0b87df7b4a
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  78.958 122 6
  78.966 55 2
  89.024 136 6
  101.025 65 3
  113.025 25 1
  119.033 75 3
  120.042 20 1
  122.988 25 1
  141.018 16 0
  161.049 30 1
  168.043 632 32
  179.053 90 4
  280.262 35 1
  281.27 25 1
  283.245 30 1
  323.329 35 1
  324.34 25 1
  327.228 55 2
  353.344 21 1
  366.352 25 1
  367.347 38 1
  368.354 21 1
  369.333 50 2
  370.338 50 2
  394.358 46 2
  395.37 60 3
  451.321 50 2
  503.343 26 1
  504.356 29 1
  563.377 16 0
  615.601 15 0
  621.59 20 1
  632.567 65 3
  632.604 90 4
  633.549 75 3
  633.583 484 24
  633.603 341 17
  650.583 53 2
  651.569 55 2
  651.59 75 3
  651.608 70 3
  728.573 35 1
  786.598 45 2
  797.083 25 1
  797.131 35 1
  798.65 31 1
  799.566 85 4
  799.652 19723 999
  800.64 70 3
  800.669 25 1
  812.631 135 6
  812.691 40 2
  813.561 33 1
  813.605 554 28
  813.648 3691 187
  813.676 1001 50
  814.568 35 1
  814.611 35 1
  814.63 110 5
  827.658 40 2
  873.573 25 1
  873.627 126 6
  873.654 172 8
  873.693 672 34
  873.745 55 2
//