ACCESSION: MSBNK-RIKEN_IMS-LQB00020
RECORD_TITLE: Cer[NP] t42:0; 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 small intestine; TwoDicalId=39; MgfFile=160907_Small_Intestine_normal_Neg_01_2; MgfId=2092

CH$NAME: Cer[NP] t42:0
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C₄₂H₈₅NO₄
CH$EXACT_MASS: 668.145
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)
CH$LINK: INCHIKEY ZESJDNWGTANZCC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14653935

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 13.17503
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 726.659

PK$SPLASH: splash10-014i-0023609000-3cd220295d187cc43809
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  223.207 131 1
  225.22 1000 15
  237.221 204 3
  239.236 141 2
  241.22 111 1
  248.238 70 1
  250.253 165 2
  251.238 55 0
  253.216 358 5
  255.231 3018 45
  263.238 132 2
  266.393 116 1
  267.092 44 0
  267.232 15372 233
  268.275 45 0
  278.248 111 1
  279.232 694 10
  280.262 1265 19
  283.263 112 1
  284.26 612 9
  295.261 173 2
  297.242 297 4
  316.285 490 7
  339.327 184 2
  349.347 1511 22
  351.359 531 8
  362.372 103 1
  365.375 185 2
  366.373 7033 106
  367.357 13116 199
  378.373 120 1
  379.355 101 1
  380.389 1061 16
  381.371 956 14
  390.378 163 2
  392.353 73 1
  392.388 5134 77
  394.364 195 2
  396.389 70 1
  404.388 745 11
  406.364 80 1
  407.382 256 3
  408.348 76 1
  408.383 8145 123
  409.104 85 1
  410.398 23687 359
  422.398 21169 321
  505.509 72 1
  531.496 80 1
  588.614 90 1
  600.607 1082 16
  602.617 132 2
  612.603 193 2
  616.58 60 0
  616.607 192 2
  618.615 430 6
  630.618 6671 101
  634.585 211 3
  634.614 1841 27
  636.591 60 0
  636.617 286 4
  636.646 122 1
  646.61 83 1
  648.589 226 3
  648.626 2540 38
  664.503 111 1
  664.541 326 4
  664.591 90 1
  666.315 131 1
  666.638 65904 999
  667.046 61 0
  667.306 27 0
  667.635 148 2
  674.868 23 0
  676.727 20 0
  693.894 20 0
  726.592 20 0
  726.666 110 1
//