ACCESSION: MSBNK-Washington_State_Univ-BML01229
RECORD_TITLE: Oxitriptan 1; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053

CH$NAME: Oxitriptan 1
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₂N₂O₃
CH$EXACT_MASS: 220.084792
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
CH$LINK: CAS 4350-09-8
CH$LINK: CHEMSPIDER 388413
CH$LINK: PUBCHEM CID:439280
CH$LINK: INCHIKEY LDCYZAJDBXYCGN-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID1025437

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.388
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 103
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053r-0900000000-6cc3ba396b1cfa8db1e6
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  103.0545 889 999
  103.0836 36 40
  104.0474 29 33
  104.0593 45 51
  105.0342 25 28
  105.0553 25 28
  105.0627 133 149
  105.0698 33 37
  106.0413 40 45
  106.0646 713 801
  106.0901 36 40
  106.1026 22 25
  107.0491 560 629
  107.0705 26 29
  115.0548 328 369
  116.0484 745 837
  116.0726 29 33
  116.0885 24 27
  117.0586 382 429
  118.0628 156 175
  120.0806 56 63
  126.959 44 49
  127.9768 21 24
  128.0504 22 25
  128.0584 26 29
  129.0595 21 24
  130.0647 638 717
  130.0971 28 31
  131.0497 582 654
  131.0709 108 121
  132.0557 116 130
  133.0527 529 594
  133.0785 34 38
  134.0588 521 585
  134.0828 28 31
  140.0458 50 56
  141.0549 56 63
  142.0691 29 33
  143.0714 109 122
  144.0429 58 65
  146.0598 328 369
  146.0787 21 24
  148.0725 59 66
  158.0589 280 315
  159.0669 555 624
  159.0997 24 27
  160.0727 39 44
  162.0526 22 25
  186.0559 32 36
//