ACCESSION: MSBNK-RIKEN_IMS-LQB00766
RECORD_TITLE: SM d34:2; 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=240; MgfFile=160901_Lung_AA_Neg_17_never; MgfId=745

CH$NAME: SM d34:2
CH$COMPOUND_CLASS: SM
CH$FORMULA: C₃₉H₇₇N₂O₆P
CH$EXACT_MASS: 700.551917
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,37-38,42H,6-21,23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b24-22+,32-30+
CH$LINK: INCHIKEY RYPRHPLEPBYJJE-CUCSTAJMSA-N
CH$LINK: PUBCHEM CID:138257782

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 8.547995
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 759.5603

PK$SPLASH: splash10-000i-0000009000-40ce35ba4812634b6f93
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  78.959 571 24
  136.966 50 2
  152.994 72 3
  167.521 31 1
  168.044 1851 79
  171.007 51 2
  255.229 510 21
  255.253 91 3
  267.234 50 2
  269.234 102 4
  269.249 266 11
  269.262 82 3
  279.231 715 30
  279.252 82 3
  281.25 151 6
  283.261 193 8
  293.236 111 4
  294.222 50 2
  405.235 40 1
  417.234 43 1
  419.25 161 6
  437.275 30 1
  447.285 101 4
  447.305 111 4
  465.261 30 1
  479.264 33 1
  483.281 30 1
  489.226 30 1
  497.298 50 2
  614.452 140 6
  640.473 40 1
  669.483 20 0
  672.451 20 0
  683.345 70 3
  683.383 104 4
  685.525 23244 999
  686.531 53 2
  699.481 75 3
  700.494 131 5
  701.526 151 6
  759.462 164 7
  759.492 368 15
  759.522 1173 50
  759.556 285 12
  759.603 50 2
//