ACCESSION: MSBNK-RIKEN_IMS-LQB00445
RECORD_TITLE: Cer[NS] d42:2; 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 kidney; TwoDicalId=4; MgfFile=160827_Kidney_EPA_Neg_09; MgfId=2143

CH$NAME: Cer[NS] d42:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₂H₈₁NO₃
CH$EXACT_MASS: 647.621640
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$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/h27,29,35,37,40-41,44-45H,3-26,28,30-34,36,38-39H2,1-2H3,(H,43,46)/b29-27+,37-35+
CH$LINK: INCHIKEY ZCUCZYYSYGKQQV-GHQHJQBOSA-N
CH$LINK: PUBCHEM CID:138311445

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 13.12529
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 706.6312

PK$SPLASH: splash10-0005-0027009000-576dd880acf2d9317a73
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  217.193 61 0
  223.202 51 0
  233.187 121 1
  234.47 62 0
  235.204 10681 147
  237.221 422 5
  238.95 47 0
  248.237 581 8
  249.222 133 1
  253.216 152 2
  260.413 84 1
  261.22 9308 128
  262.211 46 0
  263.24 134 1
  264.209 91 1
  264.232 1255 17
  266.247 1468 20
  279.222 148 2
  279.234 235 3
  296.256 521 7
  347.326 215 2
  348.243 92 1
  348.37 63 0
  349.344 13950 192
  351.36 142 1
  364.347 154 2
  365.348 164 2
  365.374 838 11
  365.399 93 1
  366.327 104 1
  366.371 11991 165
  367.357 7072 97
  380.391 152 2
  381.364 73 1
  390.335 69 0
  390.372 490 6
  390.386 133 1
  391.152 238 3
  392.386 52168 719
  392.58 67 0
  406.364 234 3
  407.363 235 3
  407.402 115 1
  408.381 7809 107
  410.388 245 3
  410.406 163 2
  420.38 90 1
  422.385 101 1
  559.564 60 0
  571.565 133 1
  571.597 70 0
  587.548 183 2
  587.591 110 1
  596.573 61 0
  598.541 329 4
  598.571 1751 24
  598.593 6354 87
  600.592 101 1
  610.578 152 2
  610.607 60 0
  612.632 63 0
  614.58 9517 131
  614.66 57 0
  616.599 14382 198
  618.615 77 1
  628.491 91 1
  628.519 275 3
  628.567 205 2
  628.599 420 5
  628.632 90 1
  644.564 580 8
  644.599 71 0
  644.622 140 1
  646.472 81 1
  646.5 111 1
  646.606 72474 999
  646.672 74 1
  647.563 60 0
  647.605 91 1
  647.627 172 2
  690.59 20 0
  706.531 20 0
  706.613 202 2
  706.65 60 0
//