ACCESSION: MSBNK-RIKEN_IMS-LQB00428
RECORD_TITLE: Cer[NS] d40:1; 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 kidney; TwoDicalId=21; MgfFile=160827_Kidney_DHA_Neg_13; MgfId=2094

CH$NAME: Cer[NS] d40:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₀H₇₉NO₃
CH$EXACT_MASS: 622.0759999999998
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42-43H,3-32,34,36-37H2,1-2H3,(H,41,44)/b35-33+
CH$LINK: INCHIKEY KEPQASGDXIEOIL-LAPDZXRHSA-N
CH$LINK: PUBCHEM CID:11399392

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 13.08264
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 680.6145

PK$SPLASH: splash10-0229-0029036000-8237a86f81a40ea32f7a
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  209.193 100 1
  223.201 61 0
  225.227 101 1
  235.204 424 6
  236.483 77 1
  237.22 11208 165
  239.236 369 5
  248.235 70 1
  249.224 80 1
  250.251 551 8
  255.228 122 1
  261.221 81 1
  262.411 73 1
  263.205 116 1
  263.237 9156 134
  265.248 205 3
  265.26 92 1
  266.246 2419 35
  268.265 1674 24
  280.268 91 1
  281.246 265 3
  291.267 172 2
  293.284 213 3
  298.271 756 11
  310.311 171 2
  311.287 91 1
  319.307 102 1
  320.327 74 1
  321.314 13246 195
  323.321 104 1
  323.339 80 1
  335.324 100 1
  336.321 672 9
  337.347 1039 15
  338.264 83 1
  338.34 12837 189
  339.324 8796 129
  349.347 205 3
  352.319 132 1
  352.35 284 4
  362.325 144 2
  362.344 201 2
  363.203 122 1
  363.222 193 2
  363.249 84 1
  364.355 52429 772
  365.36 100 1
  366.362 123 1
  367.355 91 1
  378.328 235 3
  378.347 224 3
  378.371 255 3
  379.165 73 1
  379.336 185 2
  380.309 145 2
  380.35 7367 108
  382.36 172 2
  382.376 144 2
  392.364 157 2
  392.385 265 3
  392.404 143 2
  394.366 152 2
  408.376 91 1
  545.547 141 2
  545.577 63 0
  561.548 132 1
  561.585 93 1
  570.556 60 0
  570.765 64 0
  572.57 7941 117
  572.631 111 1
  574.591 151 2
  584.547 61 0
  584.578 143 2
  588.565 9902 145
  588.73 64 0
  589.581 63 0
  590.581 16465 242
  592.596 120 1
  602.564 347 5
  602.584 307 4
  602.612 101 1
  618.61 245 3
  618.635 286 4
  618.658 72 1
  618.703 95 1
  620.136 55 0
  620.442 57 0
  620.591 67846 999
  621.579 169 2
  621.609 128 1
  647.583 70 1
  647.621 60 0
  680.607 101 1
  680.638 50 0
//