ACCESSION: MSBNK-RIKEN_IMS-LQB00054
RECORD_TITLE: Cer[NS] 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 kidney; TwoDicalId=43; MgfFile=160827_Kidney_normal_Neg_04; MgfId=1081

CH$NAME: Cer[NS] d34:2
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₄H₆₅NO₃
CH$EXACT_MASS: 535.496440
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCCCCCC
CH$IUPAC: InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+
CH$LINK: INCHIKEY GMWIWVUTMCBDSP-ZNPGVSGMSA-N
CH$LINK: PUBCHEM CID:6442454

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 9.130492
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 594.5065

PK$SPLASH: splash10-001i-0090050000-873b651aa2dc2fb9f387
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  233.191 112 3
  234.476 52 1
  235.205 6267 182
  237.221 9968 290
  248.229 173 5
  248.241 255 7
  249.22 80 2
  253.208 90 2
  253.254 1378 40
  254.247 5913 172
  255.232 3991 116
  260.24 93 2
  260.407 73 2
  261.221 5065 147
  264.229 1224 35
  266.249 1305 37
  268.267 182 5
  278.251 315 9
  279.226 90 2
  279.378 50 1
  279.413 73 2
  280.264 33463 973
  294.238 174 5
  294.25 132 3
  295.254 159 4
  295.333 48 1
  296.259 5267 153
  296.292 62 1
  298.277 133 3
  310.28 100 2
  319.284 40 1
  447.467 43 1
  459.454 110 3
  475.459 84 2
  476.49 61 1
  477.461 71 2
  484.443 72 2
  486.465 4707 137
  488.491 50 1
  498.466 153 4
  502.416 134 3
  502.457 4796 139
  502.887 73 2
  504.477 7657 222
  506.5 72 2
  516.464 164 4
  516.487 153 4
  532.783 127 3
  532.805 162 4
  534.383 58 1
  534.485 34356 999
  535.478 93 2
  557.777 127 3
  561.515 43 1
//