MassBank Record: MSBNK-EPA-ENTACT_AGILENT000342
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000342
RECORD_TITLE: Methyl red; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Methyl red
CH$NAME: DTXSID1042154
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H15N3O2
CH$EXACT_MASS: 269.1164267453
CH$SMILES: CN(C)C1C=CC(=CC=1)/N=N/C1=CC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+
CH$LINK: CAS
493-52-7
CH$LINK: INCHIKEY
CEQFOVLGLXCDCX-WUKNDPDISA-N
CH$LINK: PUBCHEM
CID:10303
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$FOCUSED_ION: PRECURSOR_M/Z 270.123703197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-0ue9-1900000000-ef9f21019a7c7e12c31e
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
42.033826 37.67099 376
44.049476 2.212033 22
65.038577 3.296899 32
68.049476 1.223197 12
77.038577 23.490051 234
78.046402 1.038441 10
79.054227 19.701932 196
80.049476 2.939251 29
91.054227 15.259784 152
92.049476 2.611575 26
92.062052 4.103508 40
93.057301 1.153311 11
93.069877 5.813048 58
94.065126 2.631106 26
103.054227 4.643409 46
104.049476 5.68395 56
105.057301 21.528059 215
115.054227 9.752449 97
118.065126 4.70918 47
119.072951 3.537595 35
120.080776 33.523947 334
127.054227 4.149172 41
128.062052 1.676844 16
129.069877 2.562617 25
139.054227 4.008691 40
140.049476 1.5134 15
140.062052 2.036837 20
141.069877 3.405621 34
148.07569 55.898664 558
148.120629 1.357478 13
151.054227 11.413076 114
152.062052 100.000003 999
152.10699 2.524854 25
152.1308 1.536537 15
153.069877 74.766057 746
153.114816 1.8158 18
154.077702 6.927631 69
155.085527 2.492738 24
164.062052 1.146051 11
165.069877 11.330551 113
166.065126 52.442125 523
166.110065 1.075525 10
167.085527 2.362629 23
168.056966 1.756485 17
178.065126 4.767769 47
179.049141 1.284749 12
179.072951 3.115366 31
180.056966 17.181499 171
180.080776 65.673838 656
180.125715 1.755694 17
181.064791 8.669077 86
181.088601 30.219643 301
194.06004 2.263884 22
194.096426 10.069763 100
195.104251 6.717766 67
196.112076 1.49364 14
206.06004 1.688601 16
207.067865 5.256324 52
208.07569 28.310727 282
209.083515 6.276311 62
222.09134 12.985343 129
223.099165 1.716803 17
//
system version 2.2.8-SNAPSHOT