ACCESSION: MSBNK-EPA-ENTACT_AGILENT001625
RECORD_TITLE: SAR 150640; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SAR 150640
CH$NAME: DTXSID4047389
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₄N₂O₇S
CH$EXACT_MASS: 506.2086721855
CH$SMILES: CCOC(=O)C1=CC=C(C=C1)C1CCC(CC1)NCC(O)COC1=CC(NS(C)(=O)=O)=C(O)C=C1
CH$IUPAC: InChI=1S/C25H34N2O7S/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3
CH$LINK: CAS 433212-21-6
CH$LINK: INCHIKEY WCPJDRQPTLGHOD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16654936

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 507.2159486372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-046r-4920000000-035865b145650a7ae1a7
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  30.033826 2.264924 22
  41.038577 1.58614 15
  55.054227 4.93768 49
  56.049476 72.518917 724
  56.083181 1.419445 14
  57.057301 1.832174 18
  58.065126 3.45674 34
  60.04439 1.167059 11
  67.054227 3.626919 36
  70.065126 2.365593 23
  74.06004 97.86439 977
  74.093746 1.833636 18
  75.067865 3.705854 37
  76.07569 2.123668 21
  77.038577 1.354417 13
  79.054227 5.755317 57
  81.069877 51.583683 515
  81.102239 1.038054 10
  91.054227 64.321413 642
  91.08996 1.063742 10
  105.069877 4.106654 41
  107.049141 6.536319 65
  109.052215 1.230065 12
  115.054227 1.746854 17
  117.069877 17.636598 176
  119.049141 1.045752 10
  119.085527 88.857156 887
  123.044056 4.338557 43
  124.039305 1.430694 14
  125.04713 79.466501 793
  125.083515 1.105711 11
  126.054955 19.488915 194
  129.069877 14.657138 146
  131.085527 1.83767 18
  134.06004 1.272251 12
  135.044056 25.446589 254
  135.065185 2.501973 24
  135.080441 1.699784 16
  136.039305 3.689384 36
  137.04713 8.646087 86
  137.070939 1.75042 17
  138.054955 4.318121 43
  145.101177 3.944411 39
  146.036231 3.399832 33
  147.044056 1.380433 13
  148.051881 1.375428 13
  149.04445 1.071527 10
  149.059706 10.331177 103
  150.054955 4.562798 45
  151.06278 40.012218 399
  152.0614 1.149998 11
  153.07843 1.055485 10
  157.101177 4.939909 49
  159.116827 7.003414 69
  161.059706 5.273469 52
  162.054955 10.574365 105
  163.06278 47.860892 478
  163.075356 100.000004 999
  163.122975 2.662591 26
  164.070605 2.943521 29
  167.084875 3.824612 38
  176.083181 2.516185 25
  177.091006 3.252191 32
  180.089329 25.16628 251
  181.073345 10.564503 105
  185.096091 13.657736 136
  198.099894 62.306954 622
  203.106656 30.879885 308
  204.031814 3.659422 36
  216.031814 3.397734 33
  229.122306 5.318985 53
  230.048155 1.456101 14
  231.137956 13.09858 130
  242.047464 22.530309 225
  246.148855 27.902542 278
  260.164505 18.277367 182
  277.085269 24.361927 243
  286.180155 1.399613 13
  288.195806 4.574632 45
  304.19072 7.621169 76
  507.215949 3.426207 34
//