MassBank Record: MSBNK-RIKEN_IMS-LQB00007
ACCESSION: MSBNK-RIKEN_IMS-LQB00007
RECORD_TITLE: Cer[AP] t42:1; 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=392; MgfFile=160907_Small_Intestine_normal_Neg_01_never; MgfId=1931
CH$NAME: Cer[AP] t42:1
CH$COMPOUND_CLASS: Cer_AP
CH$FORMULA: C42H83NO5
CH$EXACT_MASS: 681.627120
CH$SMILES: CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h21-22,38-41,44-47H,3-20,23-37H2,1-2H3,(H,43,48)/b22-21-
CH$LINK: INCHIKEY
DNHNBCDDNLBZMD-DQRAZIAOSA-N
CH$LINK: PUBCHEM
CID:138145303
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 12.4224
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 740.6387
PK$SPLASH: splash10-001i-0002109000-5695578f36c8a1cf5cf2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
88.042 40 2
169.673 20 1
204.968 20 1
225.226 71 4
246.983 50 3
250.256 20 1
253.215 133 9
254.432 20 1
255.232 337 23
267.23 448 31
268.251 30 2
278.242 30 2
279.232 50 3
284.259 213 14
286.972 61 4
308.262 60 4
316.282 96 6
328.987 50 3
335.331 1091 75
363.33 182 12
365.35 60 4
376.356 202 14
380.352 418 28
381.335 1662 115
388.351 60 4
388.369 60 4
406.363 152 10
406.376 122 8
410.99 60 4
418.373 80 5
422.361 146 10
424.377 1000 69
436.377 867 60
485.573 20 1
516.95 30 2
532.981 60 4
560.997 23 1
614.582 75 5
626.597 23 1
644.597 130 9
648.591 100 6
650.603 60 4
655.613 20 1
662.587 95 6
662.613 174 12
678.458 116 8
680.615 14419 999
740.542 23 1
//
system version 2.2.8-SNAPSHOT