ACCESSION: MSBNK-RIKEN_IMS-LQB00758
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 muscle; TwoDicalId=319; MgfFile=160824_Muscle_AA_Neg_17_never; MgfId=1485

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 12.23446
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 871.6905

PK$SPLASH: splash10-0002-0000000900-e1a359445ac661c2e7bd
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  78.958 255 9
  89.026 23 0
  119.031 50 1
  122.983 111 4
  168.042 1050 41
  431.306 30 1
  449.295 30 1
  449.333 50 1
  459.353 30 1
  463.527 20 0
  514.356 30 1
  644.59 20 0
  645.614 60 2
  726.575 90 3
  752.586 55 2
  795.077 44 1
  795.133 90 3
  797.653 25593 999
  798.657 91 3
  812.576 70 2
  812.608 204 7
  812.655 70 2
  825.642 163 6
  825.673 163 6
  825.704 61 2
  871.617 71 2
  871.65 245 9
  871.671 327 12
  871.684 184 7
  871.7 429 16
  871.735 122 4
//