ACCESSION: MSBNK-RIKEN_IMS-LQB00047
RECORD_TITLE: Cer[NS] d42:1; 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 kidney; TwoDicalId=1; MgfFile=160827_Kidney_DHA_Neg_14; MgfId=2167

CH$NAME: Cer[NS] d42:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₂H₈₃NO₃
CH$EXACT_MASS: 649.637290
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H83NO3/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/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+
CH$LINK: INCHIKEY ZJVVOYPTFQEGPH-MHAUTQJVSA-N
CH$LINK: PUBCHEM CID:5789754

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 13.31004
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 708.6473

PK$SPLASH: splash10-00ke-0039008000-f65bc27fe60ffc107c89
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  80.027 120 0
  95.051 132 1
  217.004 356 2
  219.212 70 0
  221.222 80 0
  225.213 193 1
  225.228 114 0
  235.205 663 5
  236.474 216 1
  236.494 62 0
  237.22 28908 239
  239.237 1206 9
  245.224 70 0
  248.233 116 0
  249.229 61 0
  250.251 1469 12
  251.234 337 2
  253.25 110 0
  255.228 296 2
  261.223 123 1
  262.249 81 0
  262.411 81 0
  263.236 25469 211
  265.253 846 7
  266.247 5034 41
  268.262 4632 38
  278.247 111 0
  280.254 120 0
  281.235 256 2
  281.251 612 5
  291.266 509 4
  296.29 122 1
  298.272 1550 12
  298.996 172 1
  321.314 734 6
  337.353 132 1
  338.336 887 7
  338.353 204 1
  339.32 347 2
  347.322 247 2
  347.337 102 0
  348.245 191 1
  349.345 35851 297
  351.359 275 2
  364.357 3658 30
  365.23 153 1
  365.377 2865 23
  366.37 30136 249
  367.357 22977 190
  378.371 151 1
  380.351 522 4
  380.386 346 2
  380.402 112 0
  381.002 142 1
  390.361 246 2
  390.377 380 3
  391.14 163 1
  391.161 348 2
  392.246 121 1
  392.386 117452 973
  393.334 125 1
  393.379 111 0
  406.351 256 2
  406.372 705 5
  407.372 366 3
  408.382 20824 172
  409.383 124 1
  410.385 686 5
  410.405 338 2
  420.371 101 0
  422.397 389 3
  573.588 526 4
  573.616 142 1
  574.582 107 0
  589.57 244 2
  589.596 274 2
  598.567 101 0
  598.601 111 0
  600.604 21814 180
  601.615 72 0
  602.63 151 1
  612.604 295 2
  616.598 22404 185
  616.664 247 2
  617.599 91 0
  617.622 70 0
  618.614 40528 336
  618.681 204 1
  619.623 111 0
  620.589 83 0
  620.635 203 1
  630.59 515 4
  630.612 1132 9
  630.632 588 4
  646.49 76 0
  646.531 112 0
  646.556 377 3
  646.583 1244 10
  647.685 123 1
  648.08 66 0
  648.223 142 1
  648.312 83 0
  648.493 97 0
  648.622 120617 999
  649.466 88 0
  649.63 760 6
  649.661 277 2
  649.952 110 0
  678.356 23 0
  690.619 23 0
  708.597 100 0
  708.649 705 5
  708.675 112 0
  708.691 71 0
//