ACCESSION: MSBNK-RIKEN_IMS-LQB00405
RECORD_TITLE: Cer[NP] t41:0; 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=100; MgfFile=160907_Small_Intestine_normal_Neg_05; MgfId=1993

CH$NAME: Cer[NP] t41:0
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C₄₁H₈₃NO₄
CH$EXACT_MASS: 653.632205
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-39,41,43-44,46H,3-37H2,1-2H3,(H,42,45)
CH$LINK: INCHIKEY MBPABCUJJLJOFM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14757380

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 13.05444
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 712.6428

PK$SPLASH: splash10-0udi-0025109000-296b0cd15963039f2623
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  223.209 50 1
  225.221 265 8
  237.219 101 3
  241.218 73 2
  250.249 40 1
  253.219 142 4
  255.231 1194 39
  263.236 143 4
  266.243 52 1
  266.385 52 1
  267.231 5344 175
  279.23 203 6
  280.26 508 16
  280.274 122 4
  284.259 256 8
  316.277 194 6
  316.289 152 4
  335.327 479 15
  337.343 310 10
  338.346 43 1
  339.335 73 2
  351.365 83 2
  352.227 62 2
  352.356 1573 51
  353.34 4342 142
  364.353 60 1
  365.34 94 3
  366.37 356 11
  367.348 192 6
  367.359 284 9
  376.355 100 3
  378.345 72 2
  378.369 1469 48
  380.358 87 2
  382.37 121 3
  390.37 245 8
  393.351 81 2
  394.366 3257 107
  396.381 9120 299
  396.43 75 2
  408.381 7269 238
  410.393 133 4
  410.415 60 1
  422.397 120 3
  535.528 34 1
  586.575 174 5
  586.594 317 10
  588.604 95 3
  598.591 60 1
  602.587 172 5
  604.598 111 3
  616.596 1803 59
  616.616 435 14
  620.557 51 1
  620.588 378 12
  620.609 377 12
  622.613 163 5
  634.581 71 2
  634.611 744 24
  650.558 121 3
  650.608 100 3
  652.62 30426 999
  684.647 20 0
  712.663 50 1
//