ACCESSION: MSBNK-RIKEN_IMS-LQB00029
RECORD_TITLE: Cer[NS] d34:1; 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 small intestine; TwoDicalId=23; MgfFile=160907_Small_Intestine_AA_Neg_17; MgfId=1444

CH$NAME: Cer[NS] d34:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₃₄H₆₇NO₃
CH$EXACT_MASS: 537.512090
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C34H67NO3/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/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+
CH$LINK: INCHIKEY YDNKGFDKKRUKPY-ORIPQNMZSA-N
CH$LINK: PUBCHEM CID:5353456

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 9.784235
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 596.5243

PK$SPLASH: splash10-0019-0090050000-6fa16edfdca361df8735
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  225.22 182 5
  235.207 398 11
  237.222 15405 432
  239.236 307 8
  239.251 70 1
  250.253 437 12
  251.239 111 3
  253.251 1315 36
  254.247 5177 145
  255.232 4517 126
  262.249 63 1
  263.237 4956 139
  266.248 970 27
  266.265 92 2
  268.263 1356 38
  278.251 192 5
  279.388 215 6
  280.229 127 3
  280.264 32858 922
  281.249 210 5
  294.245 346 9
  295.255 42 1
  295.329 104 2
  295.437 37 1
  296.258 4404 123
  298.273 420 11
  308.263 48 1
  310.272 90 2
  461.471 122 3
  470.468 47 1
  471.955 173 4
  477.469 123 3
  488.479 4486 126
  490.507 70 1
  500.473 61 1
  504.474 2934 82
  504.513 68 1
  504.888 35 0
  506.49 7185 201
  508.5 60 1
  518.488 306 8
  521.445 51 1
  534.806 204 5
  534.842 60 1
  536.297 44 1
  536.389 69 1
  536.499 35601 999
  537.513 78 2
//