ACCESSION: MSBNK-RIKEN_IMS-LQB00751
RECORD_TITLE: SM d41:1; 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 lung; TwoDicalId=185; MgfFile=160901_Lung_AA_Neg_17; MgfId=1703

CH$NAME: SM d41:1
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₄₆H₉₃N₂O₆P
CH$EXACT_MASS: 800.677117
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+
CH$LINK: INCHIKEY SXZWBNWTCVLZJN-NHFVQZBWSA-N
CH$LINK: PUBCHEM CID:138266111

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 12.8853
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 859.6851

PK$SPLASH: splash10-000i-0000000900-05d68fff055e848b40a5
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  78.718 7 0
  78.959 574 8
  89.023 5 0
  96.97 17 0
  122.984 105 1
  124.996 4 0
  141.017 16 0
  167.516 12 0
  167.534 6 0
  167.551 4 0
  168.042 2233 32
  183.002 4 0
  255.231 11 0
  256.23 5 0
  281.246 26 0
  299.007 6 0
  309.281 11 0
  334.221 4 0
  337.308 90 1
  338.313 72 1
  353.341 23 0
  367.361 7 0
  431.178 6 0
  431.273 7 0
  431.313 7 0
  432.78 4 0
  435.278 8 0
  435.318 5 0
  438.602 6 0
  441.449 7 0
  442.606 5 0
  444.832 5 0
  449.267 5 0
  449.31 139 2
  453.8 5 0
  461.123 4 0
  464.054 6 0
  464.306 8 0
  464.332 7 0
  465.313 5 0
  467.61 5 0
  487.015 4 0
  488.354 5 0
  502.361 8 0
  505.449 4 0
  508.193 4 0
  627.477 7 0
  627.515 9 0
  633.587 15 0
  637.628 11 0
  639.586 9 0
  639.626 7 0
  650.56 5 0
  651.618 5 0
  696.542 16 0
  696.572 24 0
  714.536 16 0
  714.573 159 2
  714.605 33 0
  717.557 9 0
  717.576 9 0
  740.534 8 0
  740.561 22 0
  740.587 47 0
  740.613 19 0
  758.599 9 0
  767.616 8 0
  783.108 17 0
  783.148 89 1
  783.169 94 1
  783.206 40 0
  783.239 16 0
  783.286 11 0
  784.648 10 0
  785.332 19 0
  785.546 50 0
  785.646 68522 999
  785.87 11 0
  786.111 13 0
  786.439 5 0
  786.6 22 0
  786.636 138 2
  786.665 97 1
  786.704 15 0
  786.803 12 0
  787.014 8 0
  799.527 12 0
  799.624 24 0
  799.659 46 0
  799.69 33 0
  800.563 42 0
  800.603 273 3
  800.634 234 3
  812.622 9 0
  812.677 12 0
  813.634 39 0
  813.663 53 0
  813.687 23 0
  813.705 11 0
  827.611 18 0
  859.521 8 0
  859.678 2909 42
  864.163 5 0
//