ACCESSION: MSBNK-RIKEN_IMS-LQB00049
RECORD_TITLE: Cer[NS] 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 spleen; TwoDicalId=2; MgfFile=160729_spleen_normal_05_Neg; MgfId=1699

CH$NAME: Cer[NS] d42:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₂H₈₁NO₃
CH$EXACT_MASS: 648.1139999999999
CH$SMILES: CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h21-22,35,37,40-41,44-45H,3-20,23-34,36,38-39H2,1-2H3,(H,43,46)/b22-21-,37-35+
CH$LINK: INCHIKEY FUWLDBVRSLAFFJ-DBOQMASJSA-N
CH$LINK: PUBCHEM CID:138156076

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 13.07602
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 706.6348

PK$SPLASH: splash10-0005-0028009000-8a440ba3a96593e9734e
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  80.024 60 0
  95.049 81 0
  209.192 111 1
  221.233 60 0
  223.209 121 1
  225.218 120 1
  235.207 745 8
  235.229 70 0
  236.48 90 0
  237.033 60 0
  237.221 16826 182
  239.238 531 5
  245.223 60 0
  250.252 531 5
  251.238 116 1
  255.233 182 1
  261.21 91 0
  261.221 214 2
  261.239 61 0
  262.256 81 0
  262.422 78 0
  263.237 13635 147
  264.233 108 1
  266.247 2700 29
  268.262 2928 31
  278.247 141 1
  281.252 296 3
  298.275 867 9
  345.312 95 1
  346.246 90 0
  347.331 17586 190
  349.349 543 5
  349.371 70 0
  363.21 90 0
  363.361 683 7
  363.381 175 1
  364.357 16512 179
  365.341 11704 126
  366.375 357 3
  367.359 315 3
  378.376 253 2
  388.362 306 3
  389.129 102 1
  389.148 276 2
  389.191 70 0
  390.373 73310 794
  391.373 111 1
  392.38 1264 13
  392.399 745 8
  404.341 406 4
  404.366 122 1
  405.089 84 0
  405.363 300 3
  406.369 11873 128
  408.341 81 0
  408.379 551 5
  408.401 112 1
  420.381 90 0
  559.575 60 0
  571.575 242 2
  571.598 133 1
  580.586 80 0
  587.577 387 4
  588.604 90 0
  596.599 103 1
  596.728 101 1
  598.513 60 0
  598.594 10436 113
  600.584 100 1
  600.626 80 0
  610.595 307 3
  612.655 73 0
  614.587 12860 139
  614.659 63 0
  615.604 83 0
  616.604 22143 240
  618.616 124 1
  628.488 96 1
  628.513 184 1
  628.534 163 1
  628.577 358 3
  628.604 642 6
  644.57 572 6
  644.593 480 5
  644.627 266 2
  646.356 73 0
  646.476 91 0
  646.513 101 1
  646.613 92231 999
  646.688 103 1
  647.573 81 0
  647.604 254 2
  647.636 286 3
  647.87 76 0
  650.938 73 0
  706.472 30 0
  706.604 132 1
  706.632 286 3
//